1-methyl-4-{[2-(trifluoromethoxy)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 506960
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: C12(N(CCN(C1)Cc1c(OC(F)(F)F)cccc1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C18H24F3N3O2/c1-23-10-11-24(13-17(23)7-6-16(25)22-9-8-17)12-14-4-2-3-5-15(14)26-18(19,20)21/h2-5H,6-13H2,1H3,(H,22,25)
• InChIKey: CYFDDGAMTCUOIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[2-(trifluoromethoxy)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-{[2-(trifluoromethoxy)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[2-(trifluoromethoxy)benzyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.430024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6837998
• LogD (pH = 7.4): 0.9374898
• Log P: 2.485235
• 摩尔折射率: 88.4352 cm^3
• 极化性: 35.15242 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.92
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4