2-(2-methoxyethyl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 752922
• 分子式: C17H23F3N4O2
• 平均质量: 372.3853296
• 单一同位素质量: 372.17731066
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CCC2(CN(C(=O)CC2)CCOC)CC1
• Canonical SMILES: COCCN1CC2(CCN(CC2)c2nccc(n2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C17H23F3N4O2/c1-26-11-10-24-12-16(4-2-14(24)25)5-8-23(9-6-16)15-21-7-3-13(22-15)17(18,19)20/h3,7H,2,4-6,8-12H2,1H3
• InChIKey: ROVKNIVXLQGORG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9373269
• LogD (pH = 7.4): 1.9378256
• Log P: 1.937832
• 摩尔折射率: 90.9042 cm^3
• 极化性: 33.443943 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.84
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5