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

• ChemBase编号: 844465
• 分子式: C18H23F4N3O
• 平均质量: 373.3883328
• 单一同位素质量: 373.17772525
• SMILES: C(c1cc(c(CN2CC3(N(CC2)C)CCC(=O)NCC3)cc1)F)(F)(F)F
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C18H23F4N3O/c1-24-8-9-25(12-17(24)5-4-16(26)23-7-6-17)11-13-2-3-14(10-15(13)19)18(20,21)22/h2-3,10H,4-9,11-12H2,1H3,(H,23,26)
• InChIKey: SFOBVRHKCPYXFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.856452
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0682003
• LogD (pH = 7.4): 0.57320046
• Log P: 2.074674
• 摩尔折射率: 91.555 cm^3
• 极化性: 34.184074 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 0.69
• LOG S: -2.51
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3