1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 491206
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1(C(=O)Cc2cnccc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C23H29N3O/c27-23(14-20-8-4-12-24-15-20)26-17-21-10-11-22(26)18-25(16-21)13-5-9-19-6-2-1-3-7-19/h1-4,6-8,12,15,21-22H,5,9-11,13-14,16-18H2/t21-,22+/m0/s1
• InChIKey: BRPXZOWQUMDAMT-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-3-yl)ethanone
• 别名: (1S*,5R*)-3-(3-phenylpropyl)-6-(pyridin-3-ylacetyl)-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): -0.3808379
• LogD (pH = 7.4): 1.2690303
• Log P: 2.90864
• 摩尔折射率: 108.6644 cm^3
• 极化性: 42.340904 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.24
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6