methyl 3-[(3S,4R)-1-cycloheptyl-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-3-yl]propanoate

• ChemBase编号: 732387
• 分子式: C27H42N2O4
• 平均质量: 458.63338
• 单一同位素质量: 458.31445783
• SMILES: N1([C@H]2[C@H](CN(CC2)C2CCCCCC2)CCC(=O)OC)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCc2c(C1)cc(c(c2)OC)OC)C1CCCCCC1
• InChI: InChI=1S/C27H42N2O4/c1-31-25-16-20-12-14-29(19-22(20)17-26(25)32-2)24-13-15-28(23-8-6-4-5-7-9-23)18-21(24)10-11-27(30)33-3/h16-17,21,23-24H,4-15,18-19H2,1-3H3/t21-,24+/m0/s1
• InChIKey: FAVJCOVOABVKCH-XUZZJYLKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-cycloheptyl-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-cycloheptyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-cycloheptyl-4-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• Log P: 4.103947
• 摩尔折射率: 131.9559 cm^3
• 极化性: 51.903934 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.003303891
• LogD (pH = 7.4): 1.0139785

Provided by Chembridge

• Log P: 4.02
• LOG S: -3.6
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0