1-{2-[(2-methylnaphthalen-1-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}ethan-1-one

• ChemBase编号: 599114
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: N1(C(=O)C)CC2(CN(Cc3c4c(ccc3C)cccc4)CC2)CCC1
• Canonical SMILES: CC(=O)N1CCCC2(C1)CCN(C2)Cc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C22H28N2O/c1-17-8-9-19-6-3-4-7-20(19)21(17)14-23-13-11-22(15-23)10-5-12-24(16-22)18(2)25/h3-4,6-9H,5,10-16H2,1-2H3
• InChIKey: OVOTYTHPMVMEKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-methylnaphthalen-1-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}ethan-1-one
• IUPAC传统名: 1-{2-[(2-methylnaphthalen-1-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}ethanone
• 别名: 7-acetyl-2-[(2-methyl-1-naphthyl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.25385845
• LogD (pH = 7.4): 0.7610148
• Log P: 3.1922174
• 摩尔折射率: 103.1449 cm^3
• 极化性: 41.2029 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.87
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2