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

• ChemBase编号: 660160
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(CC1)CC(C)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)CC(C)C
• InChI: InChI=1S/C21H32N2O3/c1-16(2)13-22-12-10-21(15-22)9-6-11-23(20(21)24)14-17-7-5-8-18(25-3)19(17)26-4/h5,7-8,16H,6,9-15H2,1-4H3
• InChIKey: REVJKEVSEFPDPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.69357127
• LogD (pH = 7.4): -0.18973027
• Log P: 2.7955122
• 摩尔折射率: 103.8842 cm^3
• 极化性: 40.57823 Å^3

Provided by Chembridge

• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.37