2-(1-propylpiperidin-4-yl)-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]ethan-1-one

• ChemBase编号: 470819
• 分子式: C20H34N2O
• 平均质量: 318.49676
• 单一同位素质量: 318.26711372
• SMILES: N1(C(=O)CC2CCN(CC2)CCC)[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C20H34N2O/c1-2-5-21-6-3-15(4-7-21)13-20(23)22-14-18-9-16-8-17(10-18)12-19(22)11-16/h15-19H,2-14H2,1H3/t16-,17+,18+,19-
• InChIKey: XFPUEHCBCILJIC-SEXKYXSUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-propylpiperidin-4-yl)-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]ethan-1-one
• IUPAC传统名: 2-(1-propylpiperidin-4-yl)-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]ethanone
• 别名: (1R*,3s,6r,8S*)-4-[(1-propylpiperidin-4-yl)acetyl]-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.5678908
• LogD (pH = 7.4): 0.8302084
• Log P: 2.7726443
• 摩尔折射率: 94.8825 cm^3
• 极化性: 37.39079 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.0
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4