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

• ChemBase编号: 494633
• 分子式: C16H19ClFNO3
• 平均质量: 327.7783632
• 单一同位素质量: 327.10374937
• SMILES: N1(C(=O)c2c(c(ccc2F)C)Cl)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C16H19ClFNO3/c1-3-4-10-7-19(8-11(10)16(21)22)15(20)13-12(18)6-5-9(2)14(13)17/h5-6,10-11H,3-4,7-8H2,1-2H3,(H,21,22)/t10-,11-/m1/s1
• InChIKey: GJBMXVMLGXJTMF-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.05903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1170683
• LogD (pH = 7.4): 0.44572607
• Log P: 3.5699658
• 摩尔折射率: 82.2927 cm^3
• 极化性: 31.118881 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.59
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4