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

• ChemBase编号: 512329
• 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)CCc1cn(nc1)C)c1ccccc1)C(=O)O
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H21N3O3/c1-20-10-13(9-19-20)7-8-17(22)21-11-15(16(12-21)18(23)24)14-5-3-2-4-6-14/h2-6,9-10,15-16H,7-8,11-12H2,1H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: QMLIDJIJNLNRSG-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.12255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.010117077
• LogD (pH = 7.4): -1.680597
• Log P: 1.4070586
• 摩尔折射率: 100.6791 cm^3
• 极化性: 34.231262 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: 1.39
• LOG S: -2.77
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5