N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 700648
• 分子式: C13H20FN3O2
• 平均质量: 269.3152032
• 单一同位素质量: 269.15395512
• SMILES: c1(cc(no1)CC(C)C)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC[C@H]1NC[C@H](C1)F)C
• InChI: InChI=1S/C13H20FN3O2/c1-8(2)3-10-5-12(19-17-10)13(18)16-7-11-4-9(14)6-15-11/h5,8-9,11,15H,3-4,6-7H2,1-2H3,(H,16,18)/t9-,11-/m0/s1
• InChIKey: YVKNKPRFUYZTJH-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-{[(2S,4S)-4-fluoro-2-pyrrolidinyl]methyl}-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.446877
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2630854
• LogD (pH = 7.4): -0.7432793
• Log P: 0.7401578
• 摩尔折射率: 69.282 cm^3
• 极化性: 26.231926 Å^3
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -2.71
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 5