3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-3-yl]-N-cyclopropylpropanamide

• ChemBase编号: 842374
• 分子式: C29H38ClN3O3
• 平均质量: 512.08332
• 单一同位素质量: 511.26016977
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(Cl)ccc2)CCC(=O)NC2CC2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)[C@@H]1CCN(C[C@@H]1CCC(=O)NC1CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C29H38ClN3O3/c1-35-27-15-21-10-13-33(19-23(21)16-28(27)36-2)26-11-12-32(17-20-4-3-5-24(30)14-20)18-22(26)6-9-29(34)31-25-7-8-25/h3-5,14-16,22,25-26H,6-13,17-19H2,1-2H3,(H,31,34)/t22-,26+/m0/s1
• InChIKey: YKLVACUQRPNASV-BKMJKUGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.314606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20039502
• LogD (pH = 7.4): 2.3611443
• Log P: 3.9250295
• 摩尔折射率: 144.9191 cm^3
• 极化性: 56.43449 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: 3.48
• LOG S: -5.05
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7