9-ethyl-1-methyl-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 534023
• 分子式: C20H28F3N3O
• 平均质量: 383.4510296
• 单一同位素质量: 383.21844719
• SMILES: C12(N(CCN(C1)Cc1cc(C(F)(F)F)ccc1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H28F3N3O/c1-3-26-10-9-19(8-7-18(26)27)15-25(12-11-24(19)2)14-16-5-4-6-17(13-16)20(21,22)23/h4-6,13H,3,7-12,14-15H2,1-2H3
• InChIKey: TXDHCYILTOJAGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-[3-(trifluoromethyl)benzyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.56187314
• LogD (pH = 7.4): 1.1212434
• Log P: 2.512456
• 摩尔折射率: 100.9839 cm^3
• 极化性: 38.05563 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.03
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4