2-(2-hydroxyphenyl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase编号: 825491
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)Cc1c(O)cccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC(CN2C)c1ccccc1)Cc1ccccc1O
• InChI: InChI=1S/C23H28N2O2/c1-24-17-20(18-7-3-2-4-8-18)16-23(24)11-13-25(14-12-23)22(27)15-19-9-5-6-10-21(19)26/h2-10,20,26H,11-17H2,1H3
• InChIKey: BEYATYUFXQQAOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenyl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC传统名: 2-(2-hydroxyphenyl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}ethanone
• 别名: 2-[2-(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)-2-oxoethyl]phenol

理论计算性质

JChem

• Acid pKa: 9.160615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6216666
• LogD (pH = 7.4): 0.50825
• Log P: 1.8730005
• 摩尔折射率: 108.4104 cm^3
• 极化性: 41.993706 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.92
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3