2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 503560
• 分子式: C16H22F3N5O
• 平均质量: 357.3739896
• 单一同位素质量: 357.17764501
• SMILES: n1c(nc(C(F)(F)F)cc1N1CC2(C(=O)N(CCC2)C)CC1)N(C)C
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)c1nc(nc(c1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C16H22F3N5O/c1-22(2)14-20-11(16(17,18)19)9-12(21-14)24-8-6-15(10-24)5-4-7-23(3)13(15)25/h9H,4-8,10H2,1-3H3
• InChIKey: ZFZUSPHQLMXJLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7376933
• LogD (pH = 7.4): 2.7544565
• Log P: 2.7546747
• 摩尔折射率: 90.0536 cm^3
• 极化性: 32.0354 Å^3
• 极化表面积: 52.57 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: 3.14
• LOG S: -4.49
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3