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

• ChemBase编号: 457413
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: c1(C(=O)N2C[C@H](C(=O)N3CCCC3)C[C@@H](C2)C(=O)O)cc(sc1)C
• Canonical SMILES: Cc1scc(c1)C(=O)N1C[C@H](C[C@H](C1)C(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C17H22N2O4S/c1-11-6-14(10-24-11)16(21)19-8-12(7-13(9-19)17(22)23)15(20)18-4-2-3-5-18/h6,10,12-13H,2-5,7-9H2,1H3,(H,22,23)/t12-,13+/m1/s1
• InChIKey: RUEHDTXWSSAQIE-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.622229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42057168
• LogD (pH = 7.4): -1.3562533
• Log P: 1.351418
• 摩尔折射率: 90.5623 cm^3
• 极化性: 34.22275 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.46
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3