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(1S,5R)-6-propyl-3-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
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ChemBase ID:
340035
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Molecular Formular:
C20H23N5O2
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Molecular Mass:
365.42892
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Monoisotopic Mass:
365.185175
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SMILES and InChIs
SMILES:
N1(C(=O)c2cnc(nc2)c2cnccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
Canonical SMILES:
CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cnc(nc1)c1cccnc1
InChI:
InChI=1S/C20H23N5O2/c1-2-8-25-17-6-5-15(20(25)27)12-24(13-17)19(26)16-10-22-18(23-11-16)14-4-3-7-21-9-14/h3-4,7,9-11,15,17H,2,5-6,8,12-13H2,1H3/t15-,17+/m0/s1
InChIKey:
PJNLQQIQVJALSW-DOTOQJQBSA-N
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Cite this record
CBID:340035 http://www.chembase.cn/molecule-340035.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,5R)-6-propyl-3-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
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IUPAC Traditional name
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(1S,5R)-6-propyl-3-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
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Synonyms
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(1S*,5R*)-6-propyl-3-[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
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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)
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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1.0182062
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LogD (pH = 7.4)
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1.0264155
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Log P
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1.0265213
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Molar Refractivity
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111.6656 cm3
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Polarizability
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38.932167 Å3
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Polar Surface Area
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79.29 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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H Acceptors
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5
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H Donor
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0
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Log P
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0.24
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LOG S
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-3.38
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Polar Surface Area
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79.29 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent