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

• ChemBase编号: 569665
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H23N3O4/c1-12-19(14(3)24)13(2)23(21-12)11-18(25)22-9-16(17(10-22)20(26)27)15-7-5-4-6-8-15/h4-8,16-17H,9-11H2,1-3H3,(H,26,27)/t16-,17+/m0/s1
• InChIKey: JQYZZDASWBGCNO-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86986786
• LogD (pH = 7.4): -2.497338
• Log P: 0.49763015
• 摩尔折射率: 110.9991 cm^3
• 极化性: 37.91783 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.9758253

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.69
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5