(2S,4R)-1-(2,6-difluoro-3-methylbenzoyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid

• ChemBase编号: 388043
• 分子式: C15H18F2N2O3
• 平均质量: 312.3118264
• 单一同位素质量: 312.12854889
• SMILES: N1(C(=O)c2c(c(ccc2F)C)F)[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: CN([C@@H]1C[C@H](N(C1)C(=O)c1c(F)ccc(c1F)C)C(=O)O)C
• InChI: InChI=1S/C15H18F2N2O3/c1-8-4-5-10(16)12(13(8)17)14(20)19-7-9(18(2)3)6-11(19)15(21)22/h4-5,9,11H,6-7H2,1-3H3,(H,21,22)/t9-,11+/m1/s1
• InChIKey: HUIJBOLWKKXCLA-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2,6-difluoro-3-methylbenzoyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-1-(2,6-difluoro-3-methylbenzoyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-1-(2,6-difluoro-3-methylbenzoyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2857797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0057119
• LogD (pH = 7.4): -1.0152422
• Log P: -1.004541
• 摩尔折射率: 76.8194 cm^3
• 极化性: 28.645071 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.5
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3