(1S,6R)-9-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 530131
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C20H23N3O2/c24-20-11-17-6-7-18(12-22-20)23(17)13-15-4-8-19(9-5-15)25-14-16-3-1-2-10-21-16/h1-5,8-10,17-18H,6-7,11-14H2,(H,22,24)/t17-,18+/m1/s1
• InChIKey: NLJMQCMKLPZYPA-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[4-(pyridin-2-ylmethoxy)benzyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.249683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3468827
• LogD (pH = 7.4): 0.28104696
• Log P: 1.83078
• 摩尔折射率: 95.4127 cm^3
• 极化性: 37.54341 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -1.92
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5