8-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 771211
• 分子式: C17H19F3N2O4
• 平均质量: 372.3389696
• 单一同位素质量: 372.12969176
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(c1ccc(C(F)(F)F)cc1)O)CC2)C
• Canonical SMILES: OC(C(=O)N1CCC2(CC1)CN(C(=O)O2)C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O4/c1-21-10-16(26-15(21)25)6-8-22(9-7-16)14(24)13(23)11-2-4-12(5-3-11)17(18,19)20/h2-5,13,23H,6-10H2,1H3
• InChIKey: JNVCBDMGMAERLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{hydroxy[4-(trifluoromethyl)phenyl]acetyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.4180355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0393289
• LogD (pH = 7.4): 1.0393249
• Log P: 1.039329
• 摩尔折射率: 85.5596 cm^3
• 极化性: 32.308723 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.31
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3