3-(3-aminopyrrolidine-1-carbonyl)-N-[(2-methylpyridin-4-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 619229
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(CC2)N)ccc1)NCc1cc(ncc1)C
• Canonical SMILES: NC1CCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCc1ccnc(c1)C
• InChI: InChI=1S/C18H22N4O3S/c1-13-9-14(5-7-20-13)11-21-26(24,25)17-4-2-3-15(10-17)18(23)22-8-6-16(19)12-22/h2-5,7,9-10,16,21H,6,8,11-12,19H2,1H3
• InChIKey: BLSPXPNGLPALBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-aminopyrrolidine-1-carbonyl)-N-[(2-methylpyridin-4-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(3-aminopyrrolidine-1-carbonyl)-N-[(2-methylpyridin-4-yl)methyl]benzenesulfonamide
• 别名: 3-[(3-aminopyrrolidin-1-yl)carbonyl]-N-[(2-methylpyridin-4-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.988679
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4829223
• LogD (pH = 7.4): -2.0473185
• Log P: -0.4964688
• 摩尔折射率: 99.548 cm^3
• 极化性: 38.91584 Å^3
• 极化表面积: 105.39 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: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -1.56
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 4