(4aS,8aR)-2-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-decahydroisoquinoline

• ChemBase编号: 366131
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: c1(C(=O)N2C[C@H]3[C@H](CC2)CCCC3)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CC[C@H]2[C@H](C1)CCCC2)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C26H36N2O4/c1-31-22-8-9-24(32-21-11-14-27(15-12-21)25(29)19-6-7-19)23(16-22)26(30)28-13-10-18-4-2-3-5-20(18)17-28/h8-9,16,18-21H,2-7,10-15,17H2,1H3/t18-,20-/m0/s1
• InChIKey: REQZNJBHTOKURP-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-2-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-decahydroisoquinoline
• IUPAC传统名: (4aS,8aR)-2-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-octahydro-1H-isoquinoline
• 别名: (4aS*,8aR*)-2-(2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxybenzoyl)decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9171615
• LogD (pH = 7.4): 2.917162
• Log P: 2.917162
• 摩尔折射率: 123.5397 cm^3
• 极化性: 47.80536 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.94
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4