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

• ChemBase编号: 341280
• 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)CCc1cn(nc1)C)C1CC1)C(=O)O
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H21N3O3/c1-17-7-10(6-16-17)2-5-14(19)18-8-12(11-3-4-11)13(9-18)15(20)21/h6-7,11-13H,2-5,8-9H2,1H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: CBKNRXPFLKIQJL-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.071135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90597665
• LogD (pH = 7.4): -2.5793025
• Log P: 0.5411165
• 摩尔折射率: 87.9315 cm^3
• 极化性: 29.474361 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 0.36
• LOG S: -1.63
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5