8-{[4-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 550429
• 分子式: C16H19F3N2O
• 平均质量: 312.3300696
• 单一同位素质量: 312.1449479
• SMILES: C(c1ccc(CN2CCC3(CC(=O)NC3)CC2)cc1)(F)(F)F
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O/c17-16(18,19)13-3-1-12(2-4-13)10-21-7-5-15(6-8-21)9-14(22)20-11-15/h1-4H,5-11H2,(H,20,22)
• InChIKey: NTNMBSAUAKGPLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[4-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[4-(trifluoromethyl)benzyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.552218
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0561483
• LogD (pH = 7.4): 0.6309706
• Log P: 2.0087898
• 摩尔折射率: 78.2388 cm^3
• 极化性: 29.2293 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.54
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3