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

• ChemBase编号: 568018
• 分子式: C15H18F2N2O4
• 平均质量: 328.3112264
• 单一同位素质量: 328.12346351
• SMILES: N1(C(=O)c2c(c(ccc2OC)F)F)[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: COc1ccc(c(c1C(=O)N1C[C@@H](C[C@H]1C(=O)O)N(C)C)F)F
• InChI: InChI=1S/C15H18F2N2O4/c1-18(2)8-6-10(15(21)22)19(7-8)14(20)12-11(23-3)5-4-9(16)13(12)17/h4-5,8,10H,6-7H2,1-3H3,(H,21,22)/t8-,10+/m1/s1
• InChIKey: NMVGURGZUJJKSY-SCZZXKLOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0921235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.676249
• LogD (pH = 7.4): -1.6865562
• Log P: -1.675616
• 摩尔折射率: 78.2414 cm^3
• 极化性: 29.460083 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.28
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4