(2S,4S)-N-ethyl-4-[2-(2-fluorophenyl)acetamido]-1-(3-hydroxypropanoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 498345
• 分子式: C18H24FN3O4
• 平均质量: 365.3992632
• 单一同位素质量: 365.17508448
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1c(F)cccc1)C(=O)CCO
• Canonical SMILES: OCCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)Cc1ccccc1F
• InChI: InChI=1S/C18H24FN3O4/c1-2-20-18(26)15-10-13(11-22(15)17(25)7-8-23)21-16(24)9-12-5-3-4-6-14(12)19/h3-6,13,15,23H,2,7-11H2,1H3,(H,20,26)(H,21,24)/t13-,15-/m0/s1
• InChIKey: USGUGBMCLJGIMQ-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[2-(2-fluorophenyl)acetamido]-1-(3-hydroxypropanoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[2-(2-fluorophenyl)acetamido]-1-(3-hydroxypropanoyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[(2-fluorophenyl)acetyl]amino}-1-(3-hydroxypropanoyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.175784
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7525841
• LogD (pH = 7.4): -0.75258416
• Log P: -0.7525841
• 摩尔折射率: 92.8568 cm^3
• 极化性: 35.7158 Å^3
• 极化表面积: 98.74 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: 3
• Log P: -0.93
• LOG S: -2.38
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 7