8-{2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 659394
• 分子式: C16H18F3N3O4
• 平均质量: 373.3270296
• 单一同位素质量: 373.12494073
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O4/c17-16(18,19)11-2-3-12(23)22(8-11)9-13(24)21-6-1-4-15(5-7-21)10-20-14(25)26-15/h2-3,8H,1,4-7,9-10H2,(H,20,25)
• InChIKey: SJNLJCLBAHPICR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{2-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]acetyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-{[2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]acetyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.8999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11435889
• LogD (pH = 7.4): -0.11436009
• Log P: -0.114358865
• 摩尔折射率: 84.8711 cm^3
• 极化性: 31.431427 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.99
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 3