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

• ChemBase编号: 451085
• 分子式: C31H38N2O5
• 平均质量: 518.64382
• 单一同位素质量: 518.27807233
• SMILES: N1([C@H]2[C@H](CN(Cc3c4c(ccc3O)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)Cc1c(O)ccc2c1cccc2
• InChI: InChI=1S/C31H38N2O5/c1-36-29-16-22-12-15-33(19-24(22)17-30(29)37-2)27-13-14-32(18-23(27)9-11-31(35)38-3)20-26-25-7-5-4-6-21(25)8-10-28(26)34/h4-8,10,16-17,23,27,34H,9,11-15,18-20H2,1-3H3/t23-,27+/m0/s1
• InChIKey: NKNPZMGXZRJLLY-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-[(2-hydroxynaphthalen-1-yl)methyl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2-hydroxynaphthalen-1-yl)methyl]piperidin-3-yl]propanoate
• 别名: methyl 3-{(3S*,4R*)-4-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-[(2-hydroxy-1-naphthyl)methyl]-3-piperidinyl}propanoate

理论计算性质

JChem

• Acid pKa: 7.8928013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.29033175
• LogD (pH = 7.4): 2.2771757
• Log P: 2.8604639
• 摩尔折射率: 149.3844 cm^3
• 极化性: 59.29204 Å^3
• 极化表面积: 71.47 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: 1
• Log P: 3.98
• LOG S: -4.37
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 6