(3S,5S)-5-(cyclopropylcarbamoyl)-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 535046
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: [C@H]1(C(=O)NC2CC2)C[C@H](C(=O)O)CN(C1)Cc1nc(ncc1)C(C)C
• Canonical SMILES: OC(=O)[C@@H]1CN(Cc2ccnc(n2)C(C)C)C[C@H](C1)C(=O)NC1CC1
• InChI: InChI=1S/C18H26N4O3/c1-11(2)16-19-6-5-15(20-16)10-22-8-12(7-13(9-22)18(24)25)17(23)21-14-3-4-14/h5-6,11-14H,3-4,7-10H2,1-2H3,(H,21,23)(H,24,25)/t12-,13-/m0/s1
• InChIKey: CWSAJCKHTGMGHY-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-(cyclopropylcarbamoyl)-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-5-(cyclopropylcarbamoyl)-1-[(2-isopropylpyrimidin-4-yl)methyl]piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-5-[(cyclopropylamino)carbonyl]-1-[(2-isopropyl-4-pyrimidinyl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9583478
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5811505
• LogD (pH = 7.4): -1.7299261
• Log P: -1.5815912
• 摩尔折射率: 92.8125 cm^3
• 极化性: 36.065388 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.56
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 6