ethyl N-{[(2S,4S)-4-fluoro-1-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]pyrrolidin-2-yl]methyl}carbamate

• ChemBase编号: 621245
• 分子式: C19H25FN4O4
• 平均质量: 392.4246032
• 单一同位素质量: 392.18598352
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)[C@@H](C[C@@H](C1)F)CNC(=O)OCC
• Canonical SMILES: CCOC(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1ccc(c(c1)N1CCNC1=O)C)F
• InChI: InChI=1S/C19H25FN4O4/c1-3-28-19(27)22-10-15-9-14(20)11-24(15)17(25)13-5-4-12(2)16(8-13)23-7-6-21-18(23)26/h4-5,8,14-15H,3,6-7,9-11H2,1-2H3,(H,21,26)(H,22,27)/t14-,15-/m0/s1
• InChIKey: LJUCEIHCLLIMFK-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-{[(2S,4S)-4-fluoro-1-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]pyrrolidin-2-yl]methyl}carbamate
• IUPAC传统名: ethyl N-{[(2S,4S)-4-fluoro-1-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]pyrrolidin-2-yl]methyl}carbamate
• 别名: ethyl ({(2S,4S)-4-fluoro-1-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]pyrrolidin-2-yl}methyl)carbamate

理论计算性质

JChem

• Acid pKa: 14.09502
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8119621
• LogD (pH = 7.4): 0.8119622
• Log P: 0.81196225
• 摩尔折射率: 100.1571 cm^3
• 极化性: 37.79903 Å^3
• 极化表面积: 90.98 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: 2
• Log P: -0.36
• LOG S: -3.06
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6