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

• ChemBase编号: 656534
• 分子式: C27H34F2N2O4
• 平均质量: 488.5666664
• 单一同位素质量: 488.24866402
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(c(cc2)F)F)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(c(c1)F)F
• InChI: InChI=1S/C27H34F2N2O4/c1-33-25-13-19-8-11-31(17-21(19)14-26(25)34-2)24-9-10-30(16-20(24)5-7-27(32)35-3)15-18-4-6-22(28)23(29)12-18/h4,6,12-14,20,24H,5,7-11,15-17H2,1-3H3/t20-,24+/m0/s1
• InChIKey: GJRXSEANNAWACP-GBXCKJPGSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)methyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-(3,4-difluorobenzyl)-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): 0.53982997
• LogD (pH = 7.4): 2.8490534
• Log P: 3.8699849
• 摩尔折射率: 131.3861 cm^3
• 极化性: 50.519855 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: 3.69
• LOG S: -3.94
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6