3-methyl-8-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 436590
• 分子式: C14H17F3N4O2
• 平均质量: 330.3055896
• 单一同位素质量: 330.13036046
• SMILES: C1(=O)N(CC2(O1)CCN(c1nc(C(F)(F)F)ccn1)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N4O2/c1-20-9-13(23-12(20)22)4-2-7-21(8-5-13)11-18-6-3-10(19-11)14(15,16)17/h3,6H,2,4-5,7-9H2,1H3
• InChIKey: YYHPCQQOEIUMIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[4-(trifluoromethyl)-2-pyrimidinyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.242358
• LogD (pH = 7.4): 2.2428558
• Log P: 2.2428622
• 摩尔折射率: 76.6097 cm^3
• 极化性: 28.02714 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.64
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2