3-(3-aminopyrrolidine-1-carbonyl)-N-[2-(pyridin-3-yl)ethyl]benzene-1-sulfonamide

• ChemBase编号: 449545
• 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)NCCc1cnccc1
• Canonical SMILES: NC1CCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCCc1cccnc1
• InChI: InChI=1S/C18H22N4O3S/c19-16-7-10-22(13-16)18(23)15-4-1-5-17(11-15)26(24,25)21-9-6-14-3-2-8-20-12-14/h1-5,8,11-12,16,21H,6-7,9-10,13,19H2
• InChIKey: ZVTNLUXPXKKEJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.998881
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0159435
• LogD (pH = 7.4): -1.883117
• Log P: -0.33364612
• 摩尔折射率: 99.7115 cm^3
• 极化性: 38.992752 Å^3
• 极化表面积: 105.39 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: 5
• 质子供体: 2
• Log P: -0.49
• LOG S: -1.52
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 5