3-methyl-7-(2,4,5-trimethoxybenzoyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 726938
• 分子式: C18H24N2O6
• 平均质量: 364.39296
• 单一同位素质量: 364.1634365
• SMILES: c1(C(=O)N2CC3(OC(=O)N(C3)C)CCC2)c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1C(=O)N1CCCC2(C1)OC(=O)N(C2)C)OC
• InChI: InChI=1S/C18H24N2O6/c1-19-10-18(26-17(19)22)6-5-7-20(11-18)16(21)12-8-14(24-3)15(25-4)9-13(12)23-2/h8-9H,5-7,10-11H2,1-4H3
• InChIKey: MOAOUMKPQFYDHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(2,4,5-trimethoxybenzoyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-(2,4,5-trimethoxybenzoyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-(2,4,5-trimethoxybenzoyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.88086265
• LogD (pH = 7.4): 0.8808628
• Log P: 0.8808628
• 摩尔折射率: 93.3651 cm^3
• 极化性: 35.999924 Å^3
• 极化表面积: 77.54 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: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.33
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 4