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

• ChemBase编号: 481149
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1n[nH]c(c1C)C)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H23N3O3/c1-12-13(2)20-21-17(12)8-9-18(23)22-10-15(16(11-22)19(24)25)14-6-4-3-5-7-14/h3-7,15-16H,8-11H2,1-2H3,(H,20,21)(H,24,25)/t15-,16+/m0/s1
• InChIKey: NXWAXFAISFIPCF-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0312085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3791879
• LogD (pH = 7.4): -1.2774649
• Log P: 1.7574217
• 摩尔折射率: 95.2302 cm^3
• 极化性: 35.994007 Å^3
• 极化表面积: 86.29 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: 2
• Log P: 2.46
• LOG S: -3.79
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5