(1R,5S)-6-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)-6-azabicyclo[3.2.1]octane

• ChemBase编号: 423079
• 分子式: C27H34N2O2
• 平均质量: 418.57106
• 单一同位素质量: 418.26202834
• SMILES: N1(C(=O)c2ccc(OC3CCN(CC3)CCc3ccccc3)cc2)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C27H34N2O2/c30-27(29-20-22-7-4-8-24(29)19-22)23-9-11-25(12-10-23)31-26-14-17-28(18-15-26)16-13-21-5-2-1-3-6-21/h1-3,5-6,9-12,22,24,26H,4,7-8,13-20H2/t22-,24+/m1/s1
• InChIKey: GGRJYSVRAUMVCG-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-(4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzoyl)-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2860627
• LogD (pH = 7.4): 2.9460118
• Log P: 4.399649
• 摩尔折射率: 125.3649 cm^3
• 极化性: 48.490623 Å^3
• 极化表面积: 32.78 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: 4.32
• LOG S: -5.18
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6