S-[3-(azetidine-1-carbonyl)phenyl]-3-oxo-3-(pyrrolidin-1-yl)propane-1-sulfonamido

• ChemBase编号: 741195
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC2)ccc1)NCCC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCNS(=O)(=O)c1cccc(c1)C(=O)N1CCC1
• InChI: InChI=1S/C17H23N3O4S/c21-16(19-9-1-2-10-19)7-8-18-25(23,24)15-6-3-5-14(13-15)17(22)20-11-4-12-20/h3,5-6,13,18H,1-2,4,7-12H2
• InChIKey: WKYRNELSQBOKCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: S-[3-(azetidine-1-carbonyl)phenyl]-3-oxo-3-(pyrrolidin-1-yl)propane-1-sulfonamido
• IUPAC传统名: S-[3-(azetidine-1-carbonyl)phenyl]-3-oxo-3-(pyrrolidin-1-yl)propane-1-sulfonamido
• 别名: 3-(azetidin-1-ylcarbonyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.88013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24943323
• LogD (pH = 7.4): -0.25068846
• Log P: -0.2494171
• 摩尔折射率: 94.8214 cm^3
• 极化性: 36.670883 Å^3
• 极化表面积: 86.79 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: -0.28
• LOG S: -2.94
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5