1-{7-[(2,4-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-methylpropan-1-one

• ChemBase编号: 348896
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)C(C)C)CC2(CN(Cc3c(cc(cc3)OC)OC)CCC2)CC1
• Canonical SMILES: COc1cc(OC)ccc1CN1CCCC2(C1)CCN(C2)C(=O)C(C)C
• InChI: InChI=1S/C21H32N2O3/c1-16(2)20(24)23-11-9-21(15-23)8-5-10-22(14-21)13-17-6-7-18(25-3)12-19(17)26-4/h6-7,12,16H,5,8-11,13-15H2,1-4H3
• InChIKey: KRULQXGURHQHIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2,4-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-methylpropan-1-one
• IUPAC传统名: 1-{7-[(2,4-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-methylpropan-1-one
• 别名: 7-(2,4-dimethoxybenzyl)-2-isobutyryl-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Log P: 2.6174989
• 摩尔折射率: 103.7813 cm^3
• 极化性: 40.576748 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09292098
• LogD (pH = 7.4): 1.8626032

Provided by Chembridge

• Log P: 2.5
• LOG S: -3.96
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0