2,3-dimethyl-5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}benzene-1-sulfonamide

• ChemBase编号: 647803
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC(CN3C(=O)CCC3)CC2)cc(c1C)C)N
• Canonical SMILES: O=C(c1cc(C)c(c(c1)S(=O)(=O)N)C)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C19H27N3O4S/c1-13-10-16(11-17(14(13)2)27(20,25)26)19(24)21-8-5-15(6-9-21)12-22-7-3-4-18(22)23/h10-11,15H,3-9,12H2,1-2H3,(H2,20,25,26)
• InChIKey: JHFBLMWQURYVQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}benzene-1-sulfonamide
• IUPAC传统名: 2,3-dimethyl-5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}benzenesulfonamide
• 别名: 2,3-dimethyl-5-({4-[(2-oxo-1-pyrrolidinyl)methyl]-1-piperidinyl}carbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.176197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8454076
• LogD (pH = 7.4): 0.8447724
• Log P: 0.84541595
• 摩尔折射率: 104.6057 cm^3
• 极化性: 40.18728 Å^3
• 极化表面积: 100.78 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: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.39
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 4