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

• ChemBase编号: 441191
• 分子式: C16H21F3N4O2
• 平均质量: 358.3587496
• 单一同位素质量: 358.16166059
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(c2nc(C(F)(F)F)ccn2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N4O2/c1-25-10-9-22-7-2-4-15(13(22)24)5-8-23(11-15)14-20-6-3-12(21-14)16(17,18)19/h3,6H,2,4-5,7-11H2,1H3
• InChIKey: WBFQNBSGFWIEOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-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): 2.0047045
• LogD (pH = 7.4): 2.0051916
• Log P: 2.0051978
• 摩尔折射率: 86.355 cm^3
• 极化性: 31.634792 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: 2.12
• LOG S: -3.62
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5