2-(2-methylpropyl)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 750586
• 分子式: C17H23F3N4O
• 平均质量: 356.3859296
• 单一同位素质量: 356.18239604
• SMILES: N1(C(=O)CC2(C1)CCN(c1nc(C(F)(F)F)ccn1)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)c1nccc(n1)C(F)(F)F)C
• InChI: InChI=1S/C17H23F3N4O/c1-12(2)10-24-11-16(9-14(24)25)4-7-23(8-5-16)15-21-6-3-13(22-15)17(18,19)20/h3,6,12H,4-5,7-11H2,1-2H3
• InChIKey: KJNPHFFHGKLFST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpropyl)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(2-methylpropyl)-8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-isobutyl-8-[4-(trifluoromethyl)-2-pyrimidinyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7840364
• LogD (pH = 7.4): 2.7845356
• Log P: 2.784542
• 摩尔折射率: 89.0039 cm^3
• 极化性: 32.680317 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.73
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4