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

• ChemBase编号: 674786
• 分子式: C26H28N2O2
• 平均质量: 400.51272
• 单一同位素质量: 400.21507815
• SMILES: C1(C(=O)Nc2cc3CN(C(=O)C4=CCCCC4)CCc3cc2)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)C1(CC1)c1ccccc1)C1=CCCCC1
• InChI: InChI=1S/C26H28N2O2/c29-24(20-7-3-1-4-8-20)28-16-13-19-11-12-23(17-21(19)18-28)27-25(30)26(14-15-26)22-9-5-2-6-10-22/h2,5-7,9-12,17H,1,3-4,8,13-16,18H2,(H,27,30)
• InChIKey: YMQSMNZQSZEZLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-ene-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-ene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-phenylcyclopropane-1-carboxamide
• 别名: N-[2-(1-cyclohexen-1-ylcarbonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.57835
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.8526387
• LogD (pH = 7.4): 4.85264
• Log P: 4.85264
• 摩尔折射率: 121.1178 cm^3
• 极化性: 45.683178 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 3.79
• LOG S: -7.17
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4