N,1,4,6-tetramethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 723927
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1c(C)cc(n(c1=O)C)C)C
• InChI: InChI=1S/C21H27N3O2/c1-14-10-15(2)24(5)21(26)19(14)20(25)23(4)13-18-11-16-8-6-7-9-17(16)12-22(18)3/h6-10,18H,11-13H2,1-5H3
• InChIKey: FPPNATKGYBTWEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,4,6-tetramethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N,1,4,6-tetramethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2-oxopyridine-3-carboxamide
• 别名: N,1,4,6-tetramethyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5826284
• LogD (pH = 7.4): 1.1615686
• Log P: 1.7563977
• 摩尔折射率: 106.3445 cm^3
• 极化性: 39.951675 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.28
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3