3-(azetidine-1-carbonyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzene-1-sulfonamide

• ChemBase编号: 628450
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC2)ccc1)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNS(=O)(=O)c1cccc(c1)C(=O)N1CCC1
• InChI: InChI=1S/C17H25N3O3S/c1-19-10-3-6-15(19)8-9-18-24(22,23)16-7-2-5-14(13-16)17(21)20-11-4-12-20/h2,5,7,13,15,18H,3-4,6,8-12H2,1H3
• InChIKey: IPDKVDFBRRQMLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azetidine-1-carbonyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(azetidine-1-carbonyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide
• 别名: 3-(azetidin-1-ylcarbonyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.896332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2870414
• LogD (pH = 7.4): -0.5271953
• Log P: 0.38522688
• 摩尔折射率: 94.9765 cm^3
• 极化性: 36.936848 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.29
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5