(3S,5R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 706237
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: c1(C(=O)N2C[C@H](C(=O)N3CCCC3)C[C@@H](C2)C(=O)O)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1C[C@H](C[C@H](C1)C(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C19H26N2O4S/c1-3-15-12(2)26-11-16(15)18(23)21-9-13(8-14(10-21)19(24)25)17(22)20-6-4-5-7-20/h11,13-14H,3-10H2,1-2H3,(H,24,25)/t13-,14+/m1/s1
• InChIKey: QNCMXFUGAIOLAE-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-(4-ethyl-5-methylthiophene-3-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.7953687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5271811
• LogD (pH = 7.4): -0.24751389
• Log P: 2.3094082
• 摩尔折射率: 100.2045 cm^3
• 极化性: 37.79732 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.51
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4