(2S,4R)-1-[2-(2,3-difluorophenyl)acetyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid

• ChemBase编号: 766346
• 分子式: C15H18F2N2O3
• 平均质量: 312.3118264
• 单一同位素质量: 312.12854889
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)C(=O)Cc1c(c(F)ccc1)F
• Canonical SMILES: CN([C@@H]1C[C@H](N(C1)C(=O)Cc1cccc(c1F)F)C(=O)O)C
• InChI: InChI=1S/C15H18F2N2O3/c1-18(2)10-7-12(15(21)22)19(8-10)13(20)6-9-4-3-5-11(16)14(9)17/h3-5,10,12H,6-8H2,1-2H3,(H,21,22)/t10-,12+/m1/s1
• InChIKey: MQEWZRUJZLNCQE-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[2-(2,3-difluorophenyl)acetyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-1-[2-(2,3-difluorophenyl)acetyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-1-[(2,3-difluorophenyl)acetyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3705013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5393004
• LogD (pH = 7.4): -1.5483534
• Log P: -1.5378081
• 摩尔折射率: 75.8296 cm^3
• 极化性: 28.908962 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.86
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4