(2S,4S)-N-ethyl-1-{[3-(furan-2-yl)phenyl]methyl}-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 791635
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CO)Cc1cc(c2occc2)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)c1ccco1)NC(=O)CO
• InChI: InChI=1S/C20H25N3O4/c1-2-21-20(26)17-10-16(22-19(25)13-24)12-23(17)11-14-5-3-6-15(9-14)18-7-4-8-27-18/h3-9,16-17,24H,2,10-13H2,1H3,(H,21,26)(H,22,25)/t16-,17-/m0/s1
• InChIKey: GRBITAQJIHFMKY-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-{[3-(furan-2-yl)phenyl]methyl}-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-{[3-(furan-2-yl)phenyl]methyl}-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-[3-(2-furyl)benzyl]-4-(glycoloylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.506652
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.98371685
• LogD (pH = 7.4): 0.15983266
• Log P: 0.2384122
• 摩尔折射率: 101.0876 cm^3
• 极化性: 40.389217 Å^3
• 极化表面积: 94.81 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: 5
• 质子供体: 3
• Log P: 0.61
• LOG S: -2.43
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 7