N,N-dimethyl-3-[(6-oxo-1,6-dihydropyridin-3-yl)methyl]pyrrolidine-1-sulfonamide

• ChemBase编号: 592735
• 分子式: C12H19N3O3S
• 平均质量: 285.36256
• 单一同位素质量: 285.11471248
• SMILES: S(=O)(=O)(N1CC(Cc2c[nH]c(=O)cc2)CC1)N(C)C
• Canonical SMILES: O=c1ccc(c[nH]1)CC1CCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C12H19N3O3S/c1-14(2)19(17,18)15-6-5-11(9-15)7-10-3-4-12(16)13-8-10/h3-4,8,11H,5-7,9H2,1-2H3,(H,13,16)
• InChIKey: GGTVJPKDMVXKLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[(6-oxo-1,6-dihydropyridin-3-yl)methyl]pyrrolidine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-3-[(6-oxo-1H-pyridin-3-yl)methyl]pyrrolidine-1-sulfonamide
• 别名: N,N-dimethyl-3-[(6-oxo-1,6-dihydro-3-pyridinyl)methyl]-1-pyrrolidinesulfonamide

理论计算性质

JChem

• Acid pKa: 11.642124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9739024
• LogD (pH = 7.4): -0.9739228
• Log P: -0.97390074
• 摩尔折射率: 74.3651 cm^3
• 极化性: 28.983604 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.64
• LOG S: -1.19
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2