ethyl N-{[(2S,4S)-4-fluoro-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]methyl}carbamate

• ChemBase编号: 717715
• 分子式: C18H20FN3O4
• 平均质量: 361.3675032
• 单一同位素质量: 361.14378436
• SMILES: c1(C(=O)N2[C@@H](C[C@@H](C2)F)CNC(=O)OCC)noc(c1)c1ccccc1
• Canonical SMILES: CCOC(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1noc(c1)c1ccccc1)F
• InChI: InChI=1S/C18H20FN3O4/c1-2-25-18(24)20-10-14-8-13(19)11-22(14)17(23)15-9-16(26-21-15)12-6-4-3-5-7-12/h3-7,9,13-14H,2,8,10-11H2,1H3,(H,20,24)/t13-,14-/m0/s1
• InChIKey: ZHCNIIFWJJTWQM-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-{[(2S,4S)-4-fluoro-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]methyl}carbamate
• IUPAC传统名: ethyl N-{[(2S,4S)-4-fluoro-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]methyl}carbamate
• 别名: ethyl ({(2S,4S)-4-fluoro-1-[(5-phenylisoxazol-3-yl)carbonyl]pyrrolidin-2-yl}methyl)carbamate

理论计算性质

JChem

• Acid pKa: 13.95495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.795781
• LogD (pH = 7.4): 1.7957809
• Log P: 1.795781
• 摩尔折射率: 91.6163 cm^3
• 极化性: 35.77149 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.33
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6