(2S,4R)-N,N-diethyl-1-(2-fluoro-4-methylbenzoyl)-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 845478
• 分子式: C19H26FN3O4
• 平均质量: 379.4258432
• 单一同位素质量: 379.19073455
• SMILES: N1(C(=O)c2c(cc(cc2)C)F)[C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CO
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1F)C)NC(=O)CO)CC
• InChI: InChI=1S/C19H26FN3O4/c1-4-22(5-2)19(27)16-9-13(21-17(25)11-24)10-23(16)18(26)14-7-6-12(3)8-15(14)20/h6-8,13,16,24H,4-5,9-11H2,1-3H3,(H,21,25)/t13-,16+/m1/s1
• InChIKey: RPTHUHJVAJJLOY-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-(2-fluoro-4-methylbenzoyl)-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-(2-fluoro-4-methylbenzoyl)-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-(2-fluoro-4-methylbenzoyl)-4-(glycoloylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.29867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12414318
• LogD (pH = 7.4): 0.12414269
• Log P: 0.124143206
• 摩尔折射率: 98.7925 cm^3
• 极化性: 37.26616 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.42
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6