1-{7-[(2,3-dimethoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}butane-1,2-dione

• ChemBase编号: 552088
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(C(=O)C(=O)CC)CC1
• Canonical SMILES: CCC(=O)C(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C21H28N2O5/c1-4-16(24)19(25)23-12-10-21(14-23)9-6-11-22(20(21)26)13-15-7-5-8-17(27-2)18(15)28-3/h5,7-8H,4,6,9-14H2,1-3H3
• InChIKey: NNQZIEROANKPMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2,3-dimethoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}butane-1,2-dione
• IUPAC传统名: 1-{7-[(2,3-dimethoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}butane-1,2-dione
• 别名: 7-(2,3-dimethoxybenzyl)-2-(2-oxobutanoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 19.327068
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7678587
• LogD (pH = 7.4): 1.767859
• Log P: 1.767859
• 摩尔折射率: 104.3841 cm^3
• 极化性: 40.373997 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.54
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6