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

• ChemBase编号: 422525
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCc1c[nH]nc1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CCCc1cn[nH]c1
• InChI: InChI=1S/C15H21N3O3/c19-14(3-1-2-10-6-16-17-7-10)18-8-12(11-4-5-11)13(9-18)15(20)21/h6-7,11-13H,1-5,8-9H2,(H,16,17)(H,20,21)/t12-,13+/m0/s1
• InChIKey: FKXVEHUUDDULMX-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2225113
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44121355
• LogD (pH = 7.4): -2.1600418
• Log P: 0.86200905
• 摩尔折射率: 77.3165 cm^3
• 极化性: 29.551786 Å^3
• 极化表面积: 86.29 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: 2
• Log P: 0.91
• LOG S: -2.1
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 6