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2-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-6-methylpyridine-3-carboxamide
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ChemBase ID:
450193
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Molecular Formular:
C22H28N4O2
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Molecular Mass:
380.48332
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Monoisotopic Mass:
380.22122616
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SMILES and InChIs
SMILES:
C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(c1c(C(=O)N)ccc(n1)C)CC2
Canonical SMILES:
Cc1ccc(c(n1)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N(C)C)C(=O)N
InChI:
InChI=1S/C22H28N4O2/c1-14-8-9-16(20(23)28)21(24-14)26-12-10-22(11-13-26)17-7-5-4-6-15(17)18(19(22)27)25(2)3/h4-9,18-19,27H,10-13H2,1-3H3,(H2,23,28)/t18-,19+/m1/s1
InChIKey:
PZTBTRJGALRHBP-MOPGFXCFSA-N
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Cite this record
CBID:450193 http://www.chembase.cn/molecule-450193.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-6-methylpyridine-3-carboxamide
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IUPAC Traditional name
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2-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-6-methylpyridine-3-carboxamide
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Synonyms
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2-[(2R*,3R*)-3-(dimethylamino)-2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]-6-methylnicotinamide
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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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13.672444
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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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-2.044052
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LogD (pH = 7.4)
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0.14901936
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Log P
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1.6199564
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Molar Refractivity
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111.2626 cm3
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Polarizability
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41.939808 Å3
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Polar Surface Area
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82.69 Å2
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Rotatable Bonds
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3
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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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2.23
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LOG S
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-3.88
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Polar Surface Area
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82.69 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent