2-{[3-(trifluoromethoxy)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 423117
• 分子式: C16H19F3N2O2
• 平均质量: 328.3294696
• 单一同位素质量: 328.13986252
• SMILES: C12(C(=O)NCCC2)CN(Cc2cc(OC(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)Cc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C16H19F3N2O2/c17-16(18,19)23-13-4-1-3-12(9-13)10-21-8-6-15(11-21)5-2-7-20-14(15)22/h1,3-4,9H,2,5-8,10-11H2,(H,20,22)
• InChIKey: UTKMDKSKSLDBSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(trifluoromethoxy)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[3-(trifluoromethoxy)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-(trifluoromethoxy)benzyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.474871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25750765
• LogD (pH = 7.4): 1.1590058
• Log P: 3.0739872
• 摩尔折射率: 75.3872 cm^3
• 极化性: 29.988222 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 1.77
• LOG S: -3.11
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4