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N-[(2R,3R)-1'-(dimethyl-1,2-oxazole-4-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
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ChemBase ID:
350128
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Molecular Formular:
C26H28N4O4
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Molecular Mass:
460.52492
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Monoisotopic Mass:
460.2110554
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SMILES and InChIs
SMILES:
c1(C(=O)N2CCC3(c4c([C@@H](NC(=O)c5ncccc5)[C@@H]3OC)cccc4)CC2)c(onc1C)C
Canonical SMILES:
CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)c1c(C)noc1C)cccc2
InChI:
InChI=1S/C26H28N4O4/c1-16-21(17(2)34-29-16)25(32)30-14-11-26(12-15-30)19-9-5-4-8-18(19)22(23(26)33-3)28-24(31)20-10-6-7-13-27-20/h4-10,13,22-23H,11-12,14-15H2,1-3H3,(H,28,31)/t22-,23+/m1/s1
InChIKey:
DYBFIDVBRKPFCE-PKTZIBPZSA-N
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Cite this record
CBID:350128 http://www.chembase.cn/molecule-350128.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(2R,3R)-1'-(dimethyl-1,2-oxazole-4-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
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IUPAC Traditional name
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N-[(2R,3R)-1'-(dimethyl-1,2-oxazole-4-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
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Synonyms
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N-{(2R*,3R*)-1'-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-pyridinecarboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
供应商提供(Chembridge)
JChem
LOG S
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-6.32
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Polar Surface Area
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97.56 Å2
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Rotatable Bonds
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3
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H Acceptors
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6
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H Donor
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1
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Log P
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1.79
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Molar Refractivity
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127.3298 cm3
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Polarizability
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47.798653 Å3
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Polar Surface Area
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97.56 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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Acid pKa
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12.072344
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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1.8152573
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LogD (pH = 7.4)
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1.8152748
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Log P
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1.8152834
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent