3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-3-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide

• ChemBase编号: 482443
• 分子式: C35H43N3O3
• 平均质量: 553.73422
• 单一同位素质量: 553.33044225
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)Nc2cc3c(cc2)CCC3)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)[C@@H]1CCN(C[C@@H]1CCC(=O)Nc1ccc2c(c1)CCC2)Cc1ccccc1
• InChI: InChI=1S/C35H43N3O3/c1-40-33-20-28-15-18-38(24-30(28)21-34(33)41-2)32-16-17-37(22-25-7-4-3-5-8-25)23-29(32)12-14-35(39)36-31-13-11-26-9-6-10-27(26)19-31/h3-5,7-8,11,13,19-21,29,32H,6,9-10,12,14-18,22-24H2,1-2H3,(H,36,39)/t29-,32+/m0/s1
• InChIKey: HEUQCQIIUSMKQR-BHDXBOSCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-3-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
• 别名: 3-[(3S*,4R*)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-3-piperidinyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.524762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2771448
• LogD (pH = 7.4): 3.894801
• Log P: 5.8806744
• 摩尔折射率: 167.3427 cm^3
• 极化性: 64.02367 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 5.67
• LOG S: -6.88
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7