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

• ChemBase编号: 826075
• 分子式: C34H42N2O5
• 平均质量: 558.70768
• 单一同位素质量: 558.30937245
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(OCc3ccccc3)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)OCc1ccccc1
• InChI: InChI=1S/C34H42N2O5/c1-38-32-19-27-15-18-36(23-29(27)20-33(32)39-2)31-16-17-35(22-28(31)11-14-34(37)40-3)21-25-9-12-30(13-10-25)41-24-26-7-5-4-6-8-26/h4-10,12-13,19-20,28,31H,11,14-18,21-24H2,1-3H3/t28-,31+/m0/s1
• InChIKey: LIQQZQZDJAVWIJ-QCENPCRXSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-{[4-(benzyloxy)phenyl]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-(benzyloxy)phenyl]methyl}-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-[4-(benzyloxy)benzyl]-4-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2770853
• LogD (pH = 7.4): 3.4580002
• Log P: 5.151383
• 摩尔折射率: 162.0291 cm^3
• 极化性: 63.288883 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.16
• LOG S: -5.23
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 9