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(1R,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
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ChemBase ID:
341369
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Molecular Formular:
C22H27N5O
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Molecular Mass:
377.48268
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Monoisotopic Mass:
377.22156051
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SMILES and InChIs
SMILES:
N1(C(=O)c2cnc(nc2)c2ccncc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
Canonical SMILES:
CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnc(nc1)c1ccncc1)C
InChI:
InChI=1S/C22H27N5O/c1-16(2)7-10-26-13-17-3-4-20(26)15-27(14-17)22(28)19-11-24-21(25-12-19)18-5-8-23-9-6-18/h5-9,11-12,17,20H,3-4,10,13-15H2,1-2H3/t17-,20-/m1/s1
InChIKey:
CXVASDIBEGADJW-YLJYHZDGSA-N
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Cite this record
CBID:341369 http://www.chembase.cn/molecule-341369.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
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IUPAC Traditional name
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(1R,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
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Synonyms
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(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3-{[2-(4-pyridinyl)-5-pyrimidinyl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane
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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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-0.43198574
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LogD (pH = 7.4)
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1.3564045
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Log P
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2.1535125
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Molar Refractivity
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121.838 cm3
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Polarizability
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42.68732 Å3
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Polar Surface Area
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62.22 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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1.81
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LOG S
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-3.5
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Polar Surface Area
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62.22 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