(2S,4S)-N-ethyl-1-(3-methylbenzoyl)-4-[3-(methylsulfanyl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 617103
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: N1(C(=O)c2cc(ccc2)C)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCSC
• Canonical SMILES: CSCCC(=O)N[C@H]1C[C@H](N(C1)C(=O)c1cccc(c1)C)C(=O)NCC
• InChI: InChI=1S/C19H27N3O3S/c1-4-20-18(24)16-11-15(21-17(23)8-9-26-3)12-22(16)19(25)14-7-5-6-13(2)10-14/h5-7,10,15-16H,4,8-9,11-12H2,1-3H3,(H,20,24)(H,21,23)/t15-,16-/m0/s1
• InChIKey: YKERBOOLQZVGOV-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(3-methylbenzoyl)-4-[3-(methylsulfanyl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(3-methylbenzoyl)-4-[3-(methylsulfanyl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(3-methylbenzoyl)-4-{[3-(methylthio)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.070106
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2763485
• LogD (pH = 7.4): 1.2763486
• Log P: 1.2763486
• 摩尔折射率: 104.3098 cm^3
• 极化性: 39.948784 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: -0.28
• LOG S: -3.02
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7