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

• ChemBase编号: 418292
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1c[nH]nc1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CCc1cn[nH]c1
• InChI: InChI=1S/C14H19N3O3/c18-13(4-1-9-5-15-16-6-9)17-7-11(10-2-3-10)12(8-17)14(19)20/h5-6,10-12H,1-4,7-8H2,(H,15,16)(H,19,20)/t11-,12+/m0/s1
• InChIKey: FWDDWDBGLMEBBQ-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.081101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.022131
• LogD (pH = 7.4): -2.6981158
• Log P: 0.4174404
• 摩尔折射率: 72.7155 cm^3
• 极化性: 27.721962 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.66
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5