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(2R,3R)-3-amino-1'-(6-methyl-2-phenylpyrimidin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
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ChemBase ID:
398844
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Molecular Formular:
C24H26N4O
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Molecular Mass:
386.48944
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Monoisotopic Mass:
386.21066147
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SMILES and InChIs
SMILES:
C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(c1nc(nc(c1)C)c1ccccc1)CC2
Canonical SMILES:
Cc1cc(nc(n1)c1ccccc1)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
InChI:
InChI=1S/C24H26N4O/c1-16-15-20(27-23(26-16)17-7-3-2-4-8-17)28-13-11-24(12-14-28)19-10-6-5-9-18(19)21(25)22(24)29/h2-10,15,21-22,29H,11-14,25H2,1H3/t21-,22+/m1/s1
InChIKey:
VQFLZWYEEWLVDU-YADHBBJMSA-N
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Cite this record
CBID:398844 http://www.chembase.cn/molecule-398844.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3R)-3-amino-1'-(6-methyl-2-phenylpyrimidin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
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IUPAC Traditional name
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(2R,3R)-3-amino-1'-(6-methyl-2-phenylpyrimidin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
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Synonyms
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(2R*,3R*)-3-amino-1'-(6-methyl-2-phenyl-4-pyrimidinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.919512
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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0.034866177
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LogD (pH = 7.4)
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2.1206105
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Log P
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3.8685248
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Molar Refractivity
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126.3472 cm3
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Polarizability
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44.82794 Å3
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Polar Surface Area
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75.27 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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3.0
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LOG S
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-3.57
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Polar Surface Area
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75.27 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent