(3S,4R)-1-(3-methyl-1H-pyrazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 859127
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccccc2)C(=O)O)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C16H17N3O3/c1-10-7-14(18-17-10)15(20)19-8-12(13(9-19)16(21)22)11-5-3-2-4-6-11/h2-7,12-13H,8-9H2,1H3,(H,17,18)(H,21,22)/t12-,13+/m0/s1
• InChIKey: QALNEWOXNGIPHJ-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.019699
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.58908117
• LogD (pH = 7.4): -2.2441485
• Log P: 0.8176401
• 摩尔折射率: 81.2797 cm^3
• 极化性: 30.360624 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -2.94
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3