2-acetyl-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 759901
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(C(=O)C)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)C(=O)C
• InChI: InChI=1S/C19H26N2O4/c1-14(22)21-11-9-19(13-21)8-5-10-20(18(19)23)12-15-6-4-7-16(24-2)17(15)25-3/h4,6-7H,5,8-13H2,1-3H3
• InChIKey: KUOFLOJHDHJXQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-acetyl-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-acetyl-7-(2,3-dimethoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7781032
• LogD (pH = 7.4): 0.7781034
• Log P: 0.7781034
• 摩尔折射率: 94.4112 cm^3
• 极化性: 36.59936 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: -1.48
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2