4-{7-[3-(4-methylphenyl)propanamido]-1,2,3,4-tetrahydroisoquinoline-2-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 528503
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)Cc2c(CC1)ccc(NC(=O)CCc1ccc(cc1)C)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CN(CC2)C(=O)c1cc[n+](cc1)[O-])CCc1ccc(cc1)C
• InChI: InChI=1S/C25H25N3O3/c1-18-2-4-19(5-3-18)6-9-24(29)26-23-8-7-20-10-13-27(17-22(20)16-23)25(30)21-11-14-28(31)15-12-21/h2-5,7-8,11-12,14-16H,6,9-10,13,17H2,1H3,(H,26,29)
• InChIKey: JIRCVUSEIXLFNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.081978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5878067
• LogD (pH = 7.4): 2.5878105
• Log P: 2.5878108
• 摩尔折射率: 123.2345 cm^3
• 极化性: 45.18441 Å^3
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -6.89
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 5