8-[5-(trifluoromethyl)pyridin-2-yl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 348584
• 分子式: C14H16F3N3O2
• 平均质量: 315.2909496
• 单一同位素质量: 315.11946143
• SMILES: C(c1cnc(N2CCC3(OC(=O)NC3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C14H16F3N3O2/c15-14(16,17)10-2-3-11(18-8-10)20-6-1-4-13(5-7-20)9-19-12(21)22-13/h2-3,8H,1,4-7,9H2,(H,19,21)
• InChIKey: WABSJIWJAOVGRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.714106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0617235
• LogD (pH = 7.4): 2.2517352
• Log P: 2.2548451
• 摩尔折射率: 73.6313 cm^3
• 极化性: 27.015715 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.01
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2