N-{2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl}-N-(4-methylphenyl)methanesulfonamide

• ChemBase编号: 353916
• 分子式: C14H20N2O4S
• 平均质量: 312.3846
• 单一同位素质量: 312.11437813
• SMILES: S(=O)(=O)(N(CC(=O)N1C[C@H](CC1)O)c1ccc(cc1)C)C
• Canonical SMILES: O[C@H]1CCN(C1)C(=O)CN(S(=O)(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C14H20N2O4S/c1-11-3-5-12(6-4-11)16(21(2,19)20)10-14(18)15-8-7-13(17)9-15/h3-6,13,17H,7-10H2,1-2H3/t13-/m0/s1
• InChIKey: HXCFHLNDRPLIKZ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl}-N-(4-methylphenyl)methanesulfonamide
• IUPAC传统名: N-{2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl}-N-(4-methylphenyl)methanesulfonamide
• 别名: N-{2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl}-N-(4-methylphenyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 14.5426445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5400249
• LogD (pH = 7.4): -0.5400249
• Log P: -0.5400249
• 摩尔折射率: 79.2382 cm^3
• 极化性: 31.444464 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.12
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3