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(1R,2S,6R,7S)-4-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]-4-azatricyclo[5.2.2.02,6]undecane
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ChemBase ID:
460126
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Molecular Formular:
C20H22N4O
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Molecular Mass:
334.41488
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Monoisotopic Mass:
334.17936134
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SMILES and InChIs
SMILES:
N1(C(=O)c2cnc(nc2)c2ncccc2)C[C@H]2[C@@H](C1)[C@@H]1CC[C@H]2CC1
Canonical SMILES:
O=C(c1cnc(nc1)c1ccccn1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
InChI:
InChI=1S/C20H22N4O/c25-20(15-9-22-19(23-10-15)18-3-1-2-8-21-18)24-11-16-13-4-5-14(7-6-13)17(16)12-24/h1-3,8-10,13-14,16-17H,4-7,11-12H2/t13-,14+,16-,17+
InChIKey:
CFMDLXIJHOZERR-MDBPOYHNSA-N
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Cite this record
CBID:460126 http://www.chembase.cn/molecule-460126.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,2S,6R,7S)-4-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]-4-azatricyclo[5.2.2.02,6]undecane
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IUPAC Traditional name
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(1R,2S,6R,7S)-4-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]-4-azatricyclo[5.2.2.02,6]undecane
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Synonyms
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(1R*,2R*,6S*,7S*)-4-{[2-(2-pyridinyl)-5-pyrimidinyl]carbonyl}-4-azatricyclo[5.2.2.0~2,6~]undecane
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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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4
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H Donor
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0
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LogD (pH = 5.5)
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2.452563
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LogD (pH = 7.4)
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2.4526002
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Log P
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2.4526007
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Molar Refractivity
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105.6553 cm3
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Polarizability
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36.992977 Å3
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Polar Surface Area
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58.98 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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0
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Log P
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1.86
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LOG S
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-3.23
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Polar Surface Area
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58.98 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