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

• ChemBase编号: 427974
• 分子式: C17H22F3N3O2
• 平均质量: 357.3706896
• 单一同位素质量: 357.16641162
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(c2nc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C17H22F3N3O2/c1-25-11-10-22-8-3-6-16(15(22)24)7-9-23(12-16)14-5-2-4-13(21-14)17(18,19)20/h2,4-5H,3,6-12H2,1H3
• InChIKey: DDXHLELXUJHUKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-[6-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-[6-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6259012
• LogD (pH = 7.4): 2.626697
• Log P: 2.626707
• 摩尔折射率: 87.9013 cm^3
• 极化性: 32.443375 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.01
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5