(3S,4S)-4-propyl-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 682864
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: n1n(c(c(c1C)CCC(=O)N1C[C@@H](C(=O)O)[C@@H](C1)CCC)C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H27N3O3/c1-5-6-13-9-20(10-15(13)17(22)23)16(21)8-7-14-11(2)18-19(4)12(14)3/h13,15H,5-10H2,1-4H3,(H,22,23)/t13-,15-/m1/s1
• InChIKey: VQKPYIMMVIRWEZ-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-propyl-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-propyl-1-[3-(trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-propyl-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1277165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.02629647
• LogD (pH = 7.4): -1.6690036
• Log P: 1.0858543
• 摩尔折射率: 99.5273 cm^3
• 极化性: 33.701702 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.23
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6