(1S,6R)-9-[2-(pyridin-4-yl)quinoline-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 833128
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: C(=O)(N1[C@H]2CC(=O)NC[C@@H]1CC2)c1cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C22H20N4O2/c27-21-11-15-5-6-16(13-24-21)26(15)22(28)18-12-20(14-7-9-23-10-8-14)25-19-4-2-1-3-17(18)19/h1-4,7-10,12,15-16H,5-6,11,13H2,(H,24,27)/t15-,16+/m1/s1
• InChIKey: CPIWXYKAJWXTPS-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-(pyridin-4-yl)quinoline-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-(pyridin-4-yl)quinoline-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(2-pyridin-4-ylquinolin-4-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.205758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7113
• LogD (pH = 7.4): 1.7295928
• Log P: 1.7298323
• 摩尔折射率: 103.8737 cm^3
• 极化性: 42.49331 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.19
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 2