2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamido}acetic acid

• ChemBase编号: 630073
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(C(NC(=O)CN2[C@@H](CCC[C@@H]2C)C)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(NC(c1c(C)n[nH]c1C)C(=O)O)CN1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C16H26N4O3/c1-9-6-5-7-10(2)20(9)8-13(21)17-15(16(22)23)14-11(3)18-19-12(14)4/h9-10,15H,5-8H2,1-4H3,(H,17,21)(H,18,19)(H,22,23)/t9-,10+,15?
• InChIKey: HYMONYNZPPFERD-WYPFBEBGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamido}acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)({2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamido})acetic acid
• 别名: ({[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]acetyl}amino)(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.582568
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9063748
• LogD (pH = 7.4): -2.0147948
• Log P: -1.9069673
• 摩尔折射率: 87.6423 cm^3
• 极化性: 33.472477 Å^3
• 极化表面积: 98.32 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: 3
• Log P: -0.5
• LOG S: -2.44
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 5