9-ethyl-1-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 764303
• 分子式: C18H25F3N4O
• 平均质量: 370.4125096
• 单一同位素质量: 370.1980461
• SMILES: N1(c2ncc(C(F)(F)F)cc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C18H25F3N4O/c1-3-24-9-8-17(7-6-16(24)26)13-25(11-10-23(17)2)15-5-4-14(12-22-15)18(19,20)21/h4-5,12H,3,6-11,13H2,1-2H3
• InChIKey: RDTRQVAPJVDJNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6177089
• LogD (pH = 7.4): 1.1694517
• Log P: 2.0558882
• 摩尔折射率: 95.0264 cm^3
• 极化性: 35.0265 Å^3
• 极化表面积: 39.68 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: 3.3
• LOG S: -4.72
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3