2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide

• ChemBase编号: 822068
• 分子式: C15H22FN3O2
• 平均质量: 295.3524832
• 单一同位素质量: 295.16960518
• SMILES: n1c(c(OCC(=O)NC[C@H]2NC[C@H](C2)F)ccc1C)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)NC[C@@H]1C[C@@H](CN1)F
• InChI: InChI=1S/C15H22FN3O2/c1-3-13-14(5-4-10(2)19-13)21-9-15(20)18-8-12-6-11(16)7-17-12/h4-5,11-12,17H,3,6-9H2,1-2H3,(H,18,20)/t11-,12-/m0/s1
• InChIKey: REHFXVVRDMSGFV-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide
• 别名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.576954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3180015
• LogD (pH = 7.4): -1.2008864
• Log P: 0.30045035
• 摩尔折射率: 76.5391 cm^3
• 极化性: 30.104452 Å^3
• 极化表面积: 63.25 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: 1.3
• LOG S: -2.46
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6