(4aS,8aR)-2-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-decahydroisoquinoline

• ChemBase编号: 723532
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CC[C@H]2[C@H](C1)CCCC2)C1CC1
• InChI: InChI=1S/C25H34N2O3/c28-24(19-5-6-19)26-15-12-23(13-16-26)30-22-9-7-20(8-10-22)25(29)27-14-11-18-3-1-2-4-21(18)17-27/h7-10,18-19,21,23H,1-6,11-17H2/t18-,21-/m0/s1
• InChIKey: WKWPWRGTUHOKRO-RXVVDRJESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-2-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-decahydroisoquinoline
• IUPAC传统名: (4aS,8aR)-2-{4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-octahydro-1H-isoquinoline
• 别名: (4aS*,8aR*)-2-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0748327
• LogD (pH = 7.4): 3.0748332
• Log P: 3.0748332
• 摩尔折射率: 117.0765 cm^3
• 极化性: 45.2777 Å^3
• 极化表面积: 49.85 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: 2.46
• LOG S: -5.25
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4