9-(2-methoxyethyl)-1-methyl-4-[6-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 355161
• 分子式: C19H27F3N4O2
• 平均质量: 400.4384896
• 单一同位素质量: 400.20861078
• SMILES: N1(c2nc(C(F)(F)F)ccc2)CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C19H27F3N4O2/c1-24-10-11-26(16-5-3-4-15(23-16)19(20,21)22)14-18(24)7-6-17(27)25(9-8-18)12-13-28-2/h3-5H,6-14H2,1-2H3
• InChIKey: OYBQVGHPZOGJGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-[6-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-[6-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-[6-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.62954587
• LogD (pH = 7.4): 1.1443146
• Log P: 2.037955
• 摩尔折射率: 100.9493 cm^3
• 极化性: 37.602283 Å^3
• 极化表面积: 48.91 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: 2.85
• LOG S: -4.55
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5