(3S,5R)-5-(pyrrolidine-1-carbonyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 556263
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1C[C@H](C(=O)N2CCCC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1C[C@H](CN(C1)C(=O)c1n[nH]c2c1CCCC2)C(=O)N1CCCC1
• InChI: InChI=1S/C19H26N4O4/c24-17(22-7-3-4-8-22)12-9-13(19(26)27)11-23(10-12)18(25)16-14-5-1-2-6-15(14)20-21-16/h12-13H,1-11H2,(H,20,21)(H,26,27)/t12-,13+/m1/s1
• InChIKey: ALMGPLSYWJBULD-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-(pyrrolidine-1-carbonyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-(pyrrolidine-1-carbonyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-(1-pyrrolidinylcarbonyl)-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0355844
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6440342
• LogD (pH = 7.4): -2.306917
• Log P: 0.8314975
• 摩尔折射率: 99.2293 cm^3
• 极化性: 37.09174 Å^3
• 极化表面积: 106.6 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: 5
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.1
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 3