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

• ChemBase编号: 413969
• 分子式: C31H38N2O4
• 平均质量: 502.64442
• 单一同位素质量: 502.28315771
• SMILES: N1([C@H]2[C@H](CN(Cc3c4c(ccc3)cccc4)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)Cc1cccc2c1cccc2
• InChI: InChI=1S/C31H38N2O4/c1-35-29-17-23-13-16-33(21-26(23)18-30(29)36-2)28-14-15-32(20-25(28)11-12-31(34)37-3)19-24-9-6-8-22-7-4-5-10-27(22)24/h4-10,17-18,25,28H,11-16,19-21H2,1-3H3/t25-,28+/m0/s1
• InChIKey: AGXONDWASXVFSC-LBNVMWSVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46362627
• LogD (pH = 7.4): 2.0534737
• Log P: 4.5740576
• 摩尔折射率: 147.4035 cm^3
• 极化性: 58.711105 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.65
• LOG S: -4.15
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6