4-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]carbamoyl}pyridin-1-ium-1-olate

• ChemBase编号: 543746
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: N1(C(=O)CC(NC(=O)c2cc[n+]([O-])cc2)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H19N3O3/c23-18-11-16(20-19(24)13-5-7-21(25)8-6-13)12-22(18)17-9-14-3-1-2-4-15(14)10-17/h1-8,16-17H,9-12H2,(H,20,24)
• InChIKey: UCZVQHUCUBHTNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]carbamoyl}pyridin-1-ium-1-olate
• IUPAC传统名: 4-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]carbamoyl}pyridin-1-ium-1-olate
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]isonicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 14.29882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07383391
• LogD (pH = 7.4): -0.073829696
• Log P: -0.07382959
• 摩尔折射率: 93.6367 cm^3
• 极化性: 34.976707 Å^3
• 极化表面积: 76.35 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -4.25
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 3