4-[7-(1-phenylcyclopropaneamido)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 470911
• 分子式: C25H23N3O3
• 平均质量: 413.46842
• 单一同位素质量: 413.17394161
• SMILES: C1(C(=O)Nc2cc3CN(C(=O)c4cc[n+]([O-])cc4)CCc3cc2)(CC1)c1ccccc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C25H23N3O3/c29-23(19-9-14-28(31)15-10-19)27-13-8-18-6-7-22(16-20(18)17-27)26-24(30)25(11-12-25)21-4-2-1-3-5-21/h1-7,9-10,14-16H,8,11-13,17H2,(H,26,30)
• InChIKey: CAWVBOGLYZVCIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(1-phenylcyclopropaneamido)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[7-(1-phenylcyclopropaneamido)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridin-1-ium-1-olate
• 别名: N-[2-(1-oxidoisonicotinoyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.578349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2650912
• LogD (pH = 7.4): 2.265095
• Log P: 2.2650955
• 摩尔折射率: 120.8656 cm^3
• 极化性: 44.53203 Å^3
• 极化表面积: 76.35 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: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -6.47
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 4