(3S,4R)-1-(3,5-dimethylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 715656
• 分子式: C20H21NO3
• 平均质量: 323.38564
• 单一同位素质量: 323.15214354
• SMILES: N1(C(=O)c2cc(cc(c2)C)C)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H21NO3/c1-13-8-14(2)10-16(9-13)19(22)21-11-17(18(12-21)20(23)24)15-6-4-3-5-7-15/h3-10,17-18H,11-12H2,1-2H3,(H,23,24)/t17-,18+/m0/s1
• InChIKey: SYCCDKXPMQCRGE-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.390508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4409568
• LogD (pH = 7.4): 0.6860038
• Log P: 3.5813072
• 摩尔折射率: 93.2057 cm^3
• 极化性: 35.26999 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.99
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3