(3S,5S)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 483201
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: [C@@H]1(C(=O)N2CCCC2)CN(C(=O)CCc2c([nH]nc2C)C)C[C@H](C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H](C1)C(=O)N1CCCC1)C(=O)CCc1c(C)[nH]nc1C
• InChI: InChI=1S/C19H28N4O4/c1-12-16(13(2)21-20-12)5-6-17(24)23-10-14(9-15(11-23)19(26)27)18(25)22-7-3-4-8-22/h14-15H,3-11H2,1-2H3,(H,20,21)(H,26,27)/t14-,15-/m0/s1
• InChIKey: IOCADZXCACXBEQ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.066364
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.564944
• LogD (pH = 7.4): -3.19582
• Log P: -0.43254012
• 摩尔折射率: 100.4812 cm^3
• 极化性: 37.997814 Å^3
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.62
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 5