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

• ChemBase编号: 439583
• 分子式: C27H35ClN2O4
• 平均质量: 487.0308
• 单一同位素质量: 486.22853529
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(Cl)cc2)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)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C27H35ClN2O4/c1-32-25-14-20-10-13-30(18-22(20)15-26(25)33-2)24-11-12-29(16-19-4-7-23(28)8-5-19)17-21(24)6-9-27(31)34-3/h4-5,7-8,14-15,21,24H,6,9-13,16-18H2,1-3H3/t21-,24+/m0/s1
• InChIKey: DAQSHRMTSUMRCV-XUZZJYLKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5651635
• LogD (pH = 7.4): 2.8827543
• Log P: 4.188626
• 摩尔折射率: 135.7581 cm^3
• 极化性: 53.03757 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.19
• LOG S: -4.6
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6