(3S,5R)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 608799
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C1(C(=O)N2C[C@H](C(=O)N3CCCC3)C[C@@H](C2)C(=O)O)(CC1)Cn1nccc1
• Canonical SMILES: OC(=O)[C@H]1C[C@H](CN(C1)C(=O)C1(CC1)Cn1cccn1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H26N4O4/c24-16(21-7-1-2-8-21)14-10-15(17(25)26)12-22(11-14)18(27)19(4-5-19)13-23-9-3-6-20-23/h3,6,9,14-15H,1-2,4-5,7-8,10-13H2,(H,25,26)/t14-,15+/m1/s1
• InChIKey: YLXQJTRNLWYYDK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0963755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.376823
• LogD (pH = 7.4): -3.0588787
• Log P: 0.045663178
• 摩尔折射率: 108.1047 cm^3
• 极化性: 37.43798 Å^3
• 极化表面积: 95.74 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: 1
• Log P: -0.19
• LOG S: -3.08
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5