N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide

• ChemBase编号: 490315
• 分子式: C11H18F4N2O3
• 平均质量: 302.2658328
• 单一同位素质量: 302.12535533
• SMILES: C(C(F)F)(F)(F)COCC(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C11H18F4N2O3/c1-17-3-7(2-8(17)4-18)16-9(19)5-20-6-11(14,15)10(12)13/h7-8,10,18H,2-6H2,1H3,(H,16,19)/t7-,8+/m1/s1
• InChIKey: AOZJVHQEFNPEMD-SFYZADRCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.337907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8600008
• LogD (pH = 7.4): -1.108075
• Log P: -0.4772439
• 摩尔折射率: 61.5926 cm^3
• 极化性: 23.746094 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.79
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6