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

• ChemBase编号: 817921
• 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)CCc2n[nH]c(c2C)C)C[C@H](C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H](C1)C(=O)N1CCCC1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H28N4O4/c1-12-13(2)20-21-16(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: YKLYGPQSVRZNGM-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.021701
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2589799
• LogD (pH = 7.4): -2.912174
• Log P: 0.12751569
• 摩尔折射率: 100.5071 cm^3
• 极化性: 38.00068 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