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

• ChemBase编号: 593982
• 分子式: C15H22ClN3O2S2
• 平均质量: 375.93708
• 单一同位素质量: 375.08419664
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)CCCSC)C(=O)NC)c(ccs1)Cl
• Canonical SMILES: CSCCCN1C[C@@H](C[C@H]1C(=O)NC)NC(=O)c1sccc1Cl
• InChI: InChI=1S/C15H22ClN3O2S2/c1-17-14(20)12-8-10(9-19(12)5-3-6-22-2)18-15(21)13-11(16)4-7-23-13/h4,7,10,12H,3,5-6,8-9H2,1-2H3,(H,17,20)(H,18,21)/t10-,12+/m1/s1
• InChIKey: HCNQDSXYJCLGKP-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(3-chlorothiophene-2-amido)-N-methyl-1-[3-(methylsulfanyl)propyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(3-chlorothiophene-2-amido)-N-methyl-1-[3-(methylsulfanyl)propyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-{[(3-chloro-2-thienyl)carbonyl]amino}-N-methyl-1-[3-(methylthio)propyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.075376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3632305
• LogD (pH = 7.4): 1.5562433
• Log P: 1.646244
• 摩尔折射率: 96.6996 cm^3
• 极化性: 37.28551 Å^3
• 极化表面积: 61.44 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: 0.62
• LOG S: -2.47
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7