(3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 443250
• 分子式: C19H17ClFNO3
• 平均质量: 361.7945832
• 单一同位素质量: 361.08809931
• SMILES: N1(C(=O)c2c(c(ccc2F)C)Cl)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C19H17ClFNO3/c1-11-7-8-15(21)16(17(11)20)18(23)22-9-13(14(10-22)19(24)25)12-5-3-2-4-6-12/h2-8,13-14H,9-10H2,1H3,(H,24,25)/t13-,14+/m0/s1
• InChIKey: OHXCXPGFPAYCIZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.087368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3888285
• LogD (pH = 7.4): 0.70779544
• Log P: 3.8146324
• 摩尔折射率: 93.1857 cm^3
• 极化性: 35.13418 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: 2.68
• LOG S: -4.13
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3