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

• ChemBase编号: 687943
• 分子式: C17H24FN3O3
• 平均质量: 337.3891632
• 单一同位素质量: 337.18016986
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CO)Cc1c(cc(cc1)F)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1C)F)NC(=O)CO
• InChI: InChI=1S/C17H24FN3O3/c1-3-19-17(24)15-7-14(20-16(23)10-22)9-21(15)8-12-4-5-13(18)6-11(12)2/h4-6,14-15,22H,3,7-10H2,1-2H3,(H,19,24)(H,20,23)/t14-,15-/m0/s1
• InChIKey: RPVDKNZAYGEAAJ-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.373752
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.78330106
• LogD (pH = 7.4): 0.14359242
• Log P: 0.18706353
• 摩尔折射率: 88.8181 cm^3
• 极化性: 34.057384 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 0.05
• LOG S: -3.01
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6