(2S,4S)-4-amino-N-ethyl-1-(4-methanesulfonylbenzoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 525249
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)C)cc2)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(cc1)S(=O)(=O)C)N
• InChI: InChI=1S/C15H21N3O4S/c1-3-17-14(19)13-8-11(16)9-18(13)15(20)10-4-6-12(7-5-10)23(2,21)22/h4-7,11,13H,3,8-9,16H2,1-2H3,(H,17,19)/t11-,13-/m0/s1
• InChIKey: GQWVRIAPZIJIJP-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-(4-methanesulfonylbenzoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-(4-methanesulfonylbenzoyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-ethyl-1-[4-(methylsulfonyl)benzoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.500847
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.101927
• LogD (pH = 7.4): -2.6358068
• Log P: -1.2737541
• 摩尔折射率: 86.7472 cm^3
• 极化性: 34.099476 Å^3
• 极化表面积: 109.57 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: 5
• 质子供体: 2
• Log P: -2.48
• LOG S: -0.87
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 4