N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-4-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 863329
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1(C(CN(C(=O)c2ccc(N3CCCC3)cc2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ccc(cc1)N1CCCC1)C
• InChI: InChI=1S/C23H29N3O/c1-24-16-20-8-4-3-7-19(20)15-22(24)17-25(2)23(27)18-9-11-21(12-10-18)26-13-5-6-14-26/h3-4,7-12,22H,5-6,13-17H2,1-2H3
• InChIKey: MUOXRTPBSPDNSZ-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]-4-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-4-(pyrrolidin-1-yl)benzamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-4-(1-pyrrolidinyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3870618
• LogD (pH = 7.4): 3.1121068
• Log P: 3.6278527
• 摩尔折射率: 112.5109 cm^3
• 极化性: 42.392 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.28
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4