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

• ChemBase编号: 386403
• 分子式: C11H16FN3O2
• 平均质量: 241.2620432
• 单一同位素质量: 241.12265499
• SMILES: c1(C(=O)NC[C@H]2NC[C@H](C2)F)c(onc1C)C
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1c(C)noc1C
• InChI: InChI=1S/C11H16FN3O2/c1-6-10(7(2)17-15-6)11(16)14-5-9-3-8(12)4-13-9/h8-9,13H,3-5H2,1-2H3,(H,14,16)/t8-,9-/m0/s1
• InChIKey: WCIOHIKNTTYTQV-IUCAKERBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.323042
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.415723
• LogD (pH = 7.4): -1.8959564
• Log P: -0.41240564
• 摩尔折射率: 60.7777 cm^3
• 极化性: 22.515457 Å^3
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.05
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 3