(3S,4S)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 706993
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)Cc1n[nH]c(c1)CC(C)C)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C16H27N3O2/c1-4-5-12-8-19(10-15(12)16(20)21)9-14-7-13(17-18-14)6-11(2)3/h7,11-12,15H,4-6,8-10H2,1-3H3,(H,17,18)(H,20,21)/t12-,15-/m1/s1
• InChIKey: OVPLNNSHILEWSB-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-propyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.349469
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.065930665
• LogD (pH = 7.4): 0.040456604
• Log P: 0.06686494
• 摩尔折射率: 83.8897 cm^3
• 极化性: 32.30535 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -5.91
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7