(1S,6R)-3-methyl-4-oxo-N-{2-[2-(pyridin-2-yl)ethyl]phenyl}-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase编号: 785072
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C(=O)(N1[C@H]2CC(=O)N(C[C@@H]1CC2)C)Nc1c(CCc2ncccc2)cccc1
• Canonical SMILES: O=C(N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)Nc1ccccc1CCc1ccccn1
• InChI: InChI=1S/C22H26N4O2/c1-25-15-19-12-11-18(14-21(25)27)26(19)22(28)24-20-8-3-2-6-16(20)9-10-17-7-4-5-13-23-17/h2-8,13,18-19H,9-12,14-15H2,1H3,(H,24,28)/t18-,19+/m1/s1
• InChIKey: WULCMQROYPEKIY-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-4-oxo-N-{2-[2-(pyridin-2-yl)ethyl]phenyl}-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC传统名: (1S,6R)-3-methyl-4-oxo-N-{2-[2-(pyridin-2-yl)ethyl]phenyl}-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• 别名: (1S*,6R*)-3-methyl-4-oxo-N-[2-(2-pyridin-2-ylethyl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.430856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9023336
• LogD (pH = 7.4): 2.2203043
• Log P: 2.2265813
• 摩尔折射率: 108.4606 cm^3
• 极化性: 41.21072 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.03
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4