9-[(6-hydroxynaphthalen-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 332017
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1C(=O)CCC2(C1)CCN(Cc1cc3c(cc(cc3)O)cc1)CC2
• Canonical SMILES: O=C1CCC2(CN1)CCN(CC2)Cc1ccc2c(c1)ccc(c2)O
• InChI: InChI=1S/C20H24N2O2/c23-18-4-3-16-11-15(1-2-17(16)12-18)13-22-9-7-20(8-10-22)6-5-19(24)21-14-20/h1-4,11-12,23H,5-10,13-14H2,(H,21,24)
• InChIKey: BSMQTAHFEPNBIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(6-hydroxynaphthalen-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(6-hydroxynaphthalen-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(6-hydroxy-2-naphthyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.17
• 极化表面积: 52.57 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.901287
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0543313
• LogD (pH = 7.4): 0.38995263
• Log P: 1.7719681
• 摩尔折射率: 95.2972 cm^3
• 极化性: 38.15104 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2