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

• ChemBase编号: 468097
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(C(=O)C(C)C)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)C(=O)C(C)C
• InChI: InChI=1S/C21H30N2O4/c1-15(2)19(24)23-12-10-21(14-23)9-6-11-22(20(21)25)13-16-7-5-8-17(26-3)18(16)27-4/h5,7-8,15H,6,9-14H2,1-4H3
• InChIKey: SQUISOOZOSPLLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-dimethoxybenzyl)-2-isobutyryl-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): 2.021625
• LogD (pH = 7.4): 2.0216255
• Log P: 2.0216255
• 摩尔折射率: 103.6126 cm^3
• 极化性: 40.273373 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.35
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2