(3S,5R)-5-(cyclopropylcarbamoyl)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid

• ChemBase编号: 733628
• 分子式: C14H17FN4O3
• 平均质量: 308.3081832
• 单一同位素质量: 308.12846864
• SMILES: N1(c2ncc(cn2)F)C[C@H](C(=O)NC2CC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: Fc1cnc(nc1)N1C[C@H](C[C@H](C1)C(=O)NC1CC1)C(=O)O
• InChI: InChI=1S/C14H17FN4O3/c15-10-4-16-14(17-5-10)19-6-8(3-9(7-19)13(21)22)12(20)18-11-1-2-11/h4-5,8-9,11H,1-3,6-7H2,(H,18,20)(H,21,22)/t8-,9+/m1/s1
• InChIKey: BTBXZCZPTCUNTD-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-(cyclopropylcarbamoyl)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-(cyclopropylcarbamoyl)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-[(cyclopropylamino)carbonyl]-1-(5-fluoro-2-pyrimidinyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8036764
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2313517
• LogD (pH = 7.4): -2.792364
• Log P: 0.46923533
• 摩尔折射率: 75.5572 cm^3
• 极化性: 28.23024 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.52
• LOG S: -1.89
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4