(1S,5R)-6-(1-phenylcyclopropanecarbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 459629
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: C1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2cnccc2)(CC1)c1ccccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C23H27N3O/c27-22(23(10-11-23)20-6-2-1-3-7-20)26-16-19-8-9-21(26)17-25(15-19)14-18-5-4-12-24-13-18/h1-7,12-13,19,21H,8-11,14-17H2/t19-,21+/m0/s1
• InChIKey: VVBHXRNLZVBOCD-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-phenylcyclopropanecarbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-phenylcyclopropanecarbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-phenylcyclopropyl)carbonyl]-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5389486
• LogD (pH = 7.4): 2.2686574
• Log P: 2.8106847
• 摩尔折射率: 106.5817 cm^3
• 极化性: 41.680054 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.4
• LOG S: -2.58
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4