1-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 763568
• 分子式: C11H13F3N2O
• 平均质量: 246.2289296
• 单一同位素质量: 246.09799771
• SMILES: c1(c(=O)n(CC2CNCC2)ccc1)C(F)(F)F
• Canonical SMILES: O=c1n(cccc1C(F)(F)F)CC1CNCC1
• InChI: InChI=1S/C11H13F3N2O/c12-11(13,14)9-2-1-5-16(10(9)17)7-8-3-4-15-6-8/h1-2,5,8,15H,3-4,6-7H2
• InChIKey: HLBJXXSRCHQNPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.5384817
• LogD (pH = 7.4): -2.4237812
• Log P: 0.7018626
• 摩尔折射率: 58.5062 cm^3
• 极化性: 21.13947 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.75
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 3