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

• ChemBase编号: 865982
• 分子式: C30H37N3O4
• 平均质量: 503.63248
• 单一同位素质量: 503.27840668
• SMILES: N1([C@H]2[C@H](CN(Cc3c4c(ncc3)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)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C30H37N3O4/c1-35-28-16-21-11-15-33(20-24(21)17-29(28)36-2)27-12-14-32(19-23(27)8-9-30(34)37-3)18-22-10-13-31-26-7-5-4-6-25(22)26/h4-7,10,13,16-17,23,27H,8-9,11-12,14-15,18-20H2,1-3H3/t23-,27+/m0/s1
• InChIKey: CDJQIWXERXUULB-WNCULLNHSA-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-(quinolin-4-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-(quinolin-4-ylmethyl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-4-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-(4-quinolinylmethyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.33010024
• LogD (pH = 7.4): 1.4985129
• Log P: 3.7422357
• 摩尔折射率: 144.8746 cm^3
• 极化性: 57.804348 Å^3
• 极化表面积: 64.13 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: 7
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.53
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6