4-{[3-fluoro-2-(trifluoromethyl)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 634932
• 分子式: C19H25F4N3O
• 平均质量: 387.4149128
• 单一同位素质量: 387.19337532
• SMILES: c1(C(F)(F)F)c(CN2CC3(N(CC2)C)CCN(C(=O)CC3)C)cccc1F
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1cccc(c1C(F)(F)F)F
• InChI: InChI=1S/C19H25F4N3O/c1-24-9-8-18(7-6-16(24)27)13-26(11-10-25(18)2)12-14-4-3-5-15(20)17(14)19(21,22)23/h3-5H,6-13H2,1-2H3
• InChIKey: WIEYUJCTTXFYOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-fluoro-2-(trifluoromethyl)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[3-fluoro-2-(trifluoromethyl)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[3-fluoro-2-(trifluoromethyl)benzyl]-1,9-dimethyl-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): -0.73817617
• LogD (pH = 7.4): 0.9626483
• Log P: 2.2983499
• 摩尔折射率: 96.4517 cm^3
• 极化性: 36.000492 Å^3
• 极化表面积: 26.79 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: 1.93
• LOG S: -3.67
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3