(3S,4S)-4-cyclopropyl-1-(3-methyl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 839374
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C2CC2)C(=O)O)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C13H17N3O3/c1-7-4-11(15-14-7)12(17)16-5-9(8-2-3-8)10(6-16)13(18)19/h4,8-10H,2-3,5-6H2,1H3,(H,14,15)(H,18,19)/t9-,10+/m0/s1
• InChIKey: PQWUPTHDBGNVGM-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(3-methyl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(5-methyl-2H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: -0.75
• LOG S: -1.79
• 极化表面积: 86.29 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.9513073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5229442
• LogD (pH = 7.4): -3.1496434
• Log P: -0.056157332
• 摩尔折射率: 68.5321 cm^3
• 极化性: 25.621887 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3