(3S,4R)-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 559229
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1nccc1C)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)CCn1nccc1C
• InChI: InChI=1S/C18H21N3O3/c1-13-7-9-19-21(13)10-8-17(22)20-11-15(16(12-20)18(23)24)14-5-3-2-4-6-14/h2-7,9,15-16H,8,10-12H2,1H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: XAMNYSXOWIXFHZ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.027894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26261336
• LogD (pH = 7.4): -1.9148592
• Log P: 1.0859281
• 摩尔折射率: 100.7042 cm^3
• 极化性: 34.234318 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: 1.94
• LOG S: -3.24
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5