8-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 858495
• 分子式: C15H18F3N3O2
• 平均质量: 329.3175296
• 单一同位素质量: 329.13511149
• SMILES: C(c1ncc(CN2CCC3(OC(=O)NC3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C15H18F3N3O2/c16-15(17,18)12-3-2-11(8-19-12)9-21-6-1-4-14(5-7-21)10-20-13(22)23-14/h2-3,8H,1,4-7,9-10H2,(H,20,22)
• InChIKey: LAODVQGAVWVTEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.789389
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9214853
• LogD (pH = 7.4): 0.84231246
• Log P: 1.879591
• 摩尔折射率: 77.0599 cm^3
• 极化性: 29.169506 Å^3
• 极化表面积: 54.46 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: 1.63
• LOG S: -1.99
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3