3-{[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]carbamoyl}pyridin-1-ium-1-olate

• ChemBase编号: 644032
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: N1(C(=O)CC(NC(=O)c2c[n+]([O-])ccc2)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)NC1CN(C(=O)C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H19N3O3/c25-20-11-18(22-21(26)17-8-4-10-24(27)13-17)14-23(20)12-16-7-3-6-15-5-1-2-9-19(15)16/h1-10,13,18H,11-12,14H2,(H,22,26)
• InChIKey: DBBWWTQOSVAZNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]carbamoyl}pyridin-1-ium-1-olate
• IUPAC传统名: 3-{[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]carbamoyl}pyridin-1-ium-1-olate
• 别名: N-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]nicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 12.877298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52732754
• LogD (pH = 7.4): 0.5273291
• Log P: 0.5273304
• 摩尔折射率: 102.3521 cm^3
• 极化性: 39.500477 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: 1.86
• LOG S: -4.16
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 4