(3S,5R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 669707
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: c1(C(=O)N2C[C@H](C(=O)N3CCCC3)C[C@@H](C2)C(=O)O)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1C[C@H](C[C@H](C1)C(=O)N1CCCC1)C(=O)O)C
• InChI: InChI=1S/C18H25N3O5/c1-3-14-15(11(2)26-19-14)17(23)21-9-12(8-13(10-21)18(24)25)16(22)20-6-4-5-7-20/h12-13H,3-10H2,1-2H3,(H,24,25)/t12-,13+/m1/s1
• InChIKey: PTRMSSDNANHNRB-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4431205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77093685
• LogD (pH = 7.4): -2.5333643
• Log P: 0.32112804
• 摩尔折射率: 94.2103 cm^3
• 极化性: 35.193264 Å^3
• 极化表面积: 103.95 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: 6
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.79
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 4