N-{[(2S,4S)-4-fluoro-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]methyl}propanamide

• ChemBase编号: 817270
• 分子式: C14H20FN3O3
• 平均质量: 297.3253032
• 单一同位素质量: 297.14886974
• SMILES: N1(C(=O)Cc2onc(c2)C)[C@@H](C[C@@H](C1)F)CNC(=O)CC
• Canonical SMILES: CCC(=O)NC[C@@H]1C[C@@H](CN1C(=O)Cc1onc(c1)C)F
• InChI: InChI=1S/C14H20FN3O3/c1-3-13(19)16-7-11-5-10(15)8-18(11)14(20)6-12-4-9(2)17-21-12/h4,10-11H,3,5-8H2,1-2H3,(H,16,19)/t10-,11-/m0/s1
• InChIKey: UHVLFOSIZFIZQM-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]methyl}propanamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]methyl}propanamide
• 别名: N-({(2S,4S)-4-fluoro-1-[(3-methylisoxazol-5-yl)acetyl]pyrrolidin-2-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.651482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40132722
• LogD (pH = 7.4): -0.40132242
• Log P: -0.40132234
• 摩尔折射率: 73.7497 cm^3
• 极化性: 28.026722 Å^3
• 极化表面积: 75.44 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: 1
• Log P: -0.8
• LOG S: -2.0
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5