2-{2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 723479
• 分子式: C16H18F3N3O3
• 平均质量: 357.3276296
• 单一同位素质量: 357.13002611
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)N1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCNC2=O)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O3/c17-16(18,19)11-2-3-12(23)22(8-11)9-13(24)21-7-5-15(10-21)4-1-6-20-14(15)25/h2-3,8H,1,4-7,9-10H2,(H,20,25)
• InChIKey: KTQBJVSYSDJUMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{2-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.41843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30504796
• LogD (pH = 7.4): -0.30504823
• Log P: -0.30504787
• 摩尔折射率: 83.5729 cm^3
• 极化性: 30.652798 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.0
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3