(2S,4S)-4-amino-N-methyl-1-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}pyrrolidine-2-carboxamide

• ChemBase编号: 591976
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: N1(C(=O)c2ccc(CSc3ncccc3)cc2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(cc1)CSc1ccccn1)N
• InChI: InChI=1S/C19H22N4O2S/c1-21-18(24)16-10-15(20)11-23(16)19(25)14-7-5-13(6-8-14)12-26-17-4-2-3-9-22-17/h2-9,15-16H,10-12,20H2,1H3,(H,21,24)/t15-,16-/m0/s1
• InChIKey: CKNSBEDPLYYTOY-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-methyl-1-{4-[(pyridin-2-ylthio)methyl]benzoyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.261195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.788041
• LogD (pH = 7.4): -0.5827921
• Log P: 1.1548268
• 摩尔折射率: 103.5723 cm^3
• 极化性: 39.811848 Å^3
• 极化表面积: 88.32 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: 2
• Log P: -1.16
• LOG S: -2.22
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5