7-[(2,3-dimethoxyphenyl)methyl]-2-(2,5-dimethylfuran-3-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 344331
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(c(OC)ccc4)OC)CCC3)CC2)c(oc(c1)C)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C24H32N2O4/c1-17-13-20(18(2)30-17)23(27)26-12-10-24(16-26)9-6-11-25(15-24)14-19-7-5-8-21(28-3)22(19)29-4/h5,7-8,13H,6,9-12,14-16H2,1-4H3
• InChIKey: CFCFPMZMLMSGBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(2,5-dimethylfuran-3-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(2,5-dimethylfuran-3-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-dimethoxybenzyl)-2-(2,5-dimethyl-3-furoyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2743586
• LogD (pH = 7.4): 2.041281
• Log P: 2.7675192
• 摩尔折射率: 118.0632 cm^3
• 极化性: 44.835857 Å^3
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.64
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 3