2-(propan-2-yl)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 491308
• 分子式: C17H23F3N4O
• 平均质量: 356.3859296
• 单一同位素质量: 356.18239604
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CC2(CN(C(=O)CC2)C(C)C)CCC1
• Canonical SMILES: CC(N1CC2(CCCN(C2)c2nccc(n2)C(F)(F)F)CCC1=O)C
• InChI: InChI=1S/C17H23F3N4O/c1-12(2)24-11-16(7-4-14(24)25)6-3-9-23(10-16)15-21-8-5-13(22-15)17(18,19)20/h5,8,12H,3-4,6-7,9-11H2,1-2H3
• InChIKey: FXENPRXZRRDNBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-isopropyl-8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-isopropyl-8-[4-(trifluoromethyl)-2-pyrimidinyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9135993
• LogD (pH = 7.4): 2.9140916
• Log P: 2.914098
• 摩尔折射率: 88.8741 cm^3
• 极化性: 32.680305 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.57
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3