(2S,4S)-N-ethyl-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 629419
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CO)C/C=C/c1ccc(F)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C/C=C/c1ccc(cc1)F)NC(=O)CO
• InChI: InChI=1S/C18H24FN3O3/c1-2-20-18(25)16-10-15(21-17(24)12-23)11-22(16)9-3-4-13-5-7-14(19)8-6-13/h3-8,15-16,23H,2,9-12H2,1H3,(H,20,25)(H,21,24)/b4-3+/t15-,16-/m0/s1
• InChIKey: CYNKSYNIPOZOJD-PIGHNIFASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(glycoloylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.527606
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5286577
• LogD (pH = 7.4): 0.25448698
• Log P: 0.2835578
• 摩尔折射率: 94.0955 cm^3
• 极化性: 35.788414 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 0.22
• LOG S: -3.25
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7