(3S,4R)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 324872
• 分子式: C22H25NO3
• 平均质量: 351.4388
• 单一同位素质量: 351.18344367
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1cc(cc(c1)C)C)c1ccccc1)C(=O)O
• Canonical SMILES: Cc1cc(CCC(=O)N2C[C@H]([C@@H](C2)C(=O)O)c2ccccc2)cc(c1)C
• InChI: InChI=1S/C22H25NO3/c1-15-10-16(2)12-17(11-15)8-9-21(24)23-13-19(20(14-23)22(25)26)18-6-4-3-5-7-18/h3-7,10-12,19-20H,8-9,13-14H2,1-2H3,(H,25,26)/t19-,20+/m0/s1
• InChIKey: JQANZOZHNJMXRS-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.425163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8976276
• LogD (pH = 7.4): 1.1375631
• Log P: 4.0060415
• 摩尔折射率: 101.8581 cm^3
• 极化性: 39.171116 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.49
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5