(3S,5R)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 845522
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: [C@@H]1(C(=O)N2CCCC2)C[C@H](C(=O)O)CN(C1)Cc1[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)CN1C[C@H](C[C@H](C1)C(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C17H26N4O3/c1-2-14-8-15(19-18-14)11-20-9-12(7-13(10-20)17(23)24)16(22)21-5-3-4-6-21/h8,12-13H,2-7,9-11H2,1H3,(H,18,19)(H,23,24)/t12-,13+/m1/s1
• InChIKey: ZSKQKRWAMDFBHZ-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3391435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0987105
• LogD (pH = 7.4): -2.149462
• Log P: -2.0985627
• 摩尔折射率: 90.8544 cm^3
• 极化性: 34.66648 Å^3
• 极化表面积: 89.53 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: 0.77
• LOG S: -2.3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5