7-[(2,3-dimethoxyphenyl)methyl]-2-(4-methylpentanoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 396535
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(C(=O)CCC(C)C)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)C(=O)CCC(C)C
• InChI: InChI=1S/C23H34N2O4/c1-17(2)9-10-20(26)25-14-12-23(16-25)11-6-13-24(22(23)27)15-18-7-5-8-19(28-3)21(18)29-4/h5,7-8,17H,6,9-16H2,1-4H3
• InChIKey: RRTJCQAJRIMURL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(4-methylpentanoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(4-methylpentanoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-dimethoxybenzyl)-2-(4-methylpentanoyl)-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): 2.6547952
• LogD (pH = 7.4): 2.6547956
• Log P: 2.6547956
• 摩尔折射率: 112.7887 cm^3
• 极化性: 43.95033 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.47
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4