(3S,4S)-4-cyclopropyl-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 825678
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: n1(nc(cc1C)C)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: Cc1cc(n(n1)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C
• InChI: InChI=1S/C15H21N3O3/c1-9-5-10(2)18(16-9)8-14(19)17-6-12(11-3-4-11)13(7-17)15(20)21/h5,11-13H,3-4,6-8H2,1-2H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: HHALAIGMDSKXQW-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1569047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2022696
• LogD (pH = 7.4): -2.8645916
• Log P: -0.107929796
• 摩尔折射率: 87.8487 cm^3
• 极化性: 29.400192 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.35
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4