1-{2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 773281
• 分子式: C16H19F3N2O3
• 平均质量: 344.3288696
• 单一同位素质量: 344.13477714
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)N1C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O3/c1-10-6-21(9-15(10,24)11-2-3-11)14(23)8-20-7-12(16(17,18)19)4-5-13(20)22/h4-5,7,10-11,24H,2-3,6,8-9H2,1H3/t10-,15+/m1/s1
• InChIKey: FZIQHBCKAAFZQC-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)pyridin-2-one
• 别名: 1-{2-[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]-2-oxoethyl}-5-(trifluoromethyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.932336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40848854
• LogD (pH = 7.4): 0.40848842
• Log P: 0.40848857
• 摩尔折射率: 80.9636 cm^3
• 极化性: 30.00903 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.67
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4