4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 395096
• 分子式: C15H21F3N4O2
• 平均质量: 346.3480496
• 单一同位素质量: 346.16166059
• SMILES: c1(N2CC3(OCC2)CNCCOC3)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N1CCOC2(C1)CNCCOC2)(F)F
• InChI: InChI=1S/C15H21F3N4O2/c16-15(17,18)3-1-12-2-4-20-13(21-12)22-6-8-24-14(10-22)9-19-5-7-23-11-14/h2,4,19H,1,3,5-11H2
• InChIKey: ZQCNWBVMNZBICX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5281669
• LogD (pH = 7.4): -8.7882986E-4
• Log P: 1.4853331
• 摩尔折射率: 82.1328 cm^3
• 极化性: 30.714907 Å^3
• 极化表面积: 59.51 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.82
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 3