1-{3,9-diazaspiro[5.5]undecan-3-yl}-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 333529
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)CCC2(CC1)CCNCC2
• Canonical SMILES: O=C(N1CCC2(CC1)CCNCC2)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C17H23FN2O2/c18-14-11-13(1-2-15(14)21)12-16(22)20-9-5-17(6-10-20)3-7-19-8-4-17/h1-2,11,19,21H,3-10,12H2
• InChIKey: CJJIJAFLUHZLFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,9-diazaspiro[5.5]undecan-3-yl}-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-{3,9-diazaspiro[5.5]undecan-3-yl}-2-(3-fluoro-4-hydroxyphenyl)ethanone
• 别名: 4-[2-(3,9-diazaspiro[5.5]undec-3-yl)-2-oxoethyl]-2-fluorophenol

理论计算性质

JChem

• Acid pKa: 8.401746
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7713069
• LogD (pH = 7.4): -0.6453177
• Log P: 0.26130491
• 摩尔折射率: 83.5744 cm^3
• 极化性: 32.135895 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.19
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2