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

• ChemBase编号: 847025
• 分子式: C16H25N3O2S2
• 平均质量: 355.5186
• 单一同位素质量: 355.13881906
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCSC)Cc1sccc1
• Canonical SMILES: CSCCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCC)Cc1cccs1
• InChI: InChI=1S/C16H25N3O2S2/c1-3-17-16(21)14-9-12(18-15(20)6-8-22-2)10-19(14)11-13-5-4-7-23-13/h4-5,7,12,14H,3,6,8-11H2,1-2H3,(H,17,21)(H,18,20)/t12-,14-/m0/s1
• InChIKey: ZWVHWGSJEIFTMM-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.134537
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.062838435
• LogD (pH = 7.4): 1.2076334
• Log P: 1.3192129
• 摩尔折射率: 95.8294 cm^3
• 极化性: 37.37311 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.14
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8