(2S,4S)-4-[3-(benzenesulfonyl)propanamido]-N-ethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 821980
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(CCC(=O)N[C@H]1C[C@H](N(C1)C)C(=O)NCC)c1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H25N3O4S/c1-3-18-17(22)15-11-13(12-20(15)2)19-16(21)9-10-25(23,24)14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3,(H,18,22)(H,19,21)/t13-,15-/m0/s1
• InChIKey: HUJIOCGHBNQNHV-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[3-(benzenesulfonyl)propanamido]-N-ethyl-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[3-(benzenesulfonyl)propanamido]-N-ethyl-1-methylpyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-methyl-4-{[3-(phenylsulfonyl)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.691071
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7523368
• LogD (pH = 7.4): -0.47712678
• Log P: -0.47219953
• 摩尔折射率: 95.3646 cm^3
• 极化性: 37.9757 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.89
• LOG S: -2.43
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 7