(2S,4S)-N,N-diethyl-1-[(4-fluoro-2-methylphenyl)methyl]-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 827763
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NC(=O)CO)Cc1c(cc(cc1)F)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1C)F)NC(=O)CO)CC
• InChI: InChI=1S/C19H28FN3O3/c1-4-22(5-2)19(26)17-9-16(21-18(25)12-24)11-23(17)10-14-6-7-15(20)8-13(14)3/h6-8,16-17,24H,4-5,9-12H2,1-3H3,(H,21,25)/t16-,17-/m0/s1
• InChIKey: ICGFHKCHOKDPGG-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,N-diethyl-1-[(4-fluoro-2-methylphenyl)methyl]-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,N-diethyl-1-[(4-fluoro-2-methylphenyl)methyl]-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4S)-N,N-diethyl-1-(4-fluoro-2-methylbenzyl)-4-(glycoloylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.43486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4661923
• LogD (pH = 7.4): 0.6868898
• Log P: 0.76754755
• 摩尔折射率: 98.4634 cm^3
• 极化性: 37.721024 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.62
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7