(2S,4R)-N-ethyl-1-[3-(methylsulfanyl)propyl]-4-(thiophene-3-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 414501
• 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](NC(=O)c2cscc2)C1)CCCSC
• Canonical SMILES: CSCCCN1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)c1cscc1
• InChI: InChI=1S/C16H25N3O2S2/c1-3-17-16(21)14-9-13(10-19(14)6-4-7-22-2)18-15(20)12-5-8-23-11-12/h5,8,11,13-14H,3-4,6-7,9-10H2,1-2H3,(H,17,21)(H,18,20)/t13-,14+/m1/s1
• InChIKey: RNAWRUYKTJXBFJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-[3-(methylsulfanyl)propyl]-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-[3-(methylsulfanyl)propyl]-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-[3-(methylthio)propyl]-4-[(3-thienylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.847657
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3986216
• LogD (pH = 7.4): 1.0684853
• Log P: 1.2665678
• 摩尔折射率: 96.8593 cm^3
• 极化性: 37.173172 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: 0.85
• LOG S: -2.52
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8