2-(2-hydroxyethyl)-8-[(2-methylnaphthalen-1-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 468946
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c3c(ccc1C)cccc3)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2c(C)ccc3c2cccc3)CCC1=O
• InChI: InChI=1S/C23H30N2O2/c1-18-7-8-19-5-2-3-6-20(19)21(18)15-24-12-4-10-23(16-24)11-9-22(27)25(17-23)13-14-26/h2-3,5-8,26H,4,9-17H2,1H3
• InChIKey: TWONEGZASBOYLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[(2-methylnaphthalen-1-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[(2-methylnaphthalen-1-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[(2-methyl-1-naphthyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6647452
• LogD (pH = 7.4): 0.42991692
• Log P: 2.7678895
• 摩尔折射率: 109.3925 cm^3
• 极化性: 43.6258 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.14
• LOG S: -4.55
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4