N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxamide

• ChemBase编号: 678788
• 分子式: C23H28N2O
• 平均质量: 348.48122
• 单一同位素质量: 348.22016353
• SMILES: C1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)(CC1)c1ccc(cc1)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)C1(CC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H28N2O/c1-17-8-10-20(11-9-17)23(12-13-23)22(26)25(3)16-21-14-18-6-4-5-7-19(18)15-24(21)2/h4-11,21H,12-16H2,1-3H3
• InChIKey: YPXZBUGTQYXKHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxamide
• 别名: N-methyl-1-(4-methylphenyl)-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.0368373
• LogD (pH = 7.4): 3.749303
• Log P: 4.2428727
• 摩尔折射率: 106.9072 cm^3
• 极化性: 41.41146 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2

Provided by Chembridge

• 质子供体: 0
• Log P: 3.6
• LOG S: -4.82
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2