2-[2-hydroxy-2-(naphthalen-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 443894
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)CCC2(C1)CCNCC2)CC(c1cc2c(cc1)cccc2)O
• Canonical SMILES: O=C1CCC2(CN1CC(c1ccc3c(c1)cccc3)O)CCNCC2
• InChI: InChI=1S/C21H26N2O2/c24-19(18-6-5-16-3-1-2-4-17(16)13-18)14-23-15-21(8-7-20(23)25)9-11-22-12-10-21/h1-6,13,19,22,24H,7-12,14-15H2
• InChIKey: CWVUJQIKABNHCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-hydroxy-2-(naphthalen-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-hydroxy-2-(naphthalen-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-hydroxy-2-(2-naphthyl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.04832
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4447234
• LogD (pH = 7.4): -0.7573524
• Log P: 1.7752798
• 摩尔折射率: 98.8808 cm^3
• 极化性: 40.01161 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.57
• LOG S: -3.86
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3