(2S,4R)-1-(2-ethoxyacetyl)-N-ethyl-4-(4-fluoro-2-methylbenzamido)pyrrolidine-2-carboxamide

• ChemBase编号: 693440
• 分子式: C19H26FN3O4
• 平均质量: 379.4258432
• 单一同位素质量: 379.19073455
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2c(cc(cc2)F)C)C1)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C19H26FN3O4/c1-4-21-19(26)16-9-14(10-23(16)17(24)11-27-5-2)22-18(25)15-7-6-13(20)8-12(15)3/h6-8,14,16H,4-5,9-11H2,1-3H3,(H,21,26)(H,22,25)/t14-,16+/m1/s1
• InChIKey: XZSOFEQFERMNTH-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2-ethoxyacetyl)-N-ethyl-4-(4-fluoro-2-methylbenzamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2-ethoxyacetyl)-N-ethyl-4-(4-fluoro-2-methylbenzamido)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(ethoxyacetyl)-N-ethyl-4-[(4-fluoro-2-methylbenzoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.68872
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54359335
• LogD (pH = 7.4): 0.54359365
• Log P: 0.54359365
• 摩尔折射率: 98.647 cm^3
• 极化性: 37.334145 Å^3
• 极化表面积: 87.74 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: 1.69
• LOG S: -3.41
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7