8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 574180
• 分子式: C14H17F3N4O2
• 平均质量: 330.3055896
• 单一同位素质量: 330.13036046
• SMILES: c1(N2CCC3(OC(=O)NC3)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H17F3N4O2/c15-14(16,17)3-1-10-2-6-18-11(20-10)21-7-4-13(5-8-21)9-19-12(22)23-13/h2,6H,1,3-5,7-9H2,(H,19,22)
• InChIKey: NRWWJGMHVXSVIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.575989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6945513
• LogD (pH = 7.4): 1.7046282
• Log P: 1.7047609
• 摩尔折射率: 76.0694 cm^3
• 极化性: 27.967552 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.66
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3