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

• ChemBase编号: 795210
• 分子式: C33H40N2O5
• 平均质量: 544.6811
• 单一同位素质量: 544.29372239
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(Oc3ccccc3)ccc2)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)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C33H40N2O5/c1-37-31-19-25-14-17-35(23-27(25)20-32(31)38-2)30-15-16-34(22-26(30)12-13-33(36)39-3)21-24-8-7-11-29(18-24)40-28-9-5-4-6-10-28/h4-11,18-20,26,30H,12-17,21-23H2,1-3H3/t26-,30+/m0/s1
• InChIKey: YEVBJGINDSMMEK-FREGXXQWSA-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-[(3-phenoxyphenyl)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-[(3-phenoxyphenyl)methyl]piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-4-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-(3-phenoxybenzyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.237118
• LogD (pH = 7.4): 3.4503922
• Log P: 5.084868
• 摩尔折射率: 157.1941 cm^3
• 极化性: 61.50732 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.58
• LOG S: -4.82
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 8