(1S,5R)-10-oxo-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

• ChemBase编号: 697740
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)Nc2ccc(CCc3ncccc3)cc2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@@H]2CCC[C@H](C1)C(=O)N2)Nc1ccc(cc1)CCc1ccccn1
• InChI: InChI=1S/C22H26N4O2/c27-21-17-4-3-6-20(24-21)15-26(14-17)22(28)25-19-11-8-16(9-12-19)7-10-18-5-1-2-13-23-18/h1-2,5,8-9,11-13,17,20H,3-4,6-7,10,14-15H2,(H,24,27)(H,25,28)/t17-,20+/m1/s1
• InChIKey: TZFAYDAXRSNEJZ-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-10-oxo-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• IUPAC传统名: (1S,5R)-10-oxo-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• 别名: (1S*,5R*)-10-oxo-N-[4-(2-pyridin-2-ylethyl)phenyl]-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5742655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1683989
• LogD (pH = 7.4): 2.4895608
• Log P: 2.4959314
• 摩尔折射率: 108.3976 cm^3
• 极化性: 41.209724 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.12
• LOG S: -1.62
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4