2-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 826759
• 分子式: C18H23F3N2O2
• 平均质量: 356.3826296
• 单一同位素质量: 356.17116265
• SMILES: N1(C(=O)CCC2(C1)CCNCC2)CC(c1cc(C(F)(F)F)ccc1)O
• Canonical SMILES: O=C1CCC2(CN1CC(c1cccc(c1)C(F)(F)F)O)CCNCC2
• InChI: InChI=1S/C18H23F3N2O2/c19-18(20,21)14-3-1-2-13(10-14)15(24)11-23-12-17(5-4-16(23)25)6-8-22-9-7-17/h1-3,10,15,22,24H,4-9,11-12H2
• InChIKey: KLPCOKSTVVGQLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.009772
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5563517
• LogD (pH = 7.4): -0.86898065
• Log P: 1.6636516
• 摩尔折射率: 88.4043 cm^3
• 极化性: 33.551773 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 1.91
• LOG S: -3.43
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4