N-[2-(6-methylpyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 340972
• 分子式: C26H25N3O2
• 平均质量: 411.4956
• 单一同位素质量: 411.19467706
• SMILES: C1(C(=O)Nc2cc3CN(C(=O)c4nc(ccc4)C)CCc3cc2)(CC1)c1ccccc1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C26H25N3O2/c1-18-6-5-9-23(27-18)24(30)29-15-12-19-10-11-22(16-20(19)17-29)28-25(31)26(13-14-26)21-7-3-2-4-8-21/h2-11,16H,12-15,17H2,1H3,(H,28,31)
• InChIKey: RNCXRVWRSCEKGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-methylpyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(6-methylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-phenylcyclopropane-1-carboxamide
• 别名: N-{2-[(6-methyl-2-pyridinyl)carbonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.578348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.042387
• LogD (pH = 7.4): 4.0424714
• Log P: 4.042473
• 摩尔折射率: 121.7728 cm^3
• 极化性: 45.845016 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -6.77
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4