7-[(2,3-dimethoxyphenyl)methyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 680636
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(Cc2nc(on2)C)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)Cc1noc(n1)C
• InChI: InChI=1S/C21H28N4O4/c1-15-22-18(23-29-15)13-24-11-9-21(14-24)8-5-10-25(20(21)26)12-16-6-4-7-17(27-2)19(16)28-3/h4,6-7H,5,8-14H2,1-3H3
• InChIKey: OBJAIPOTUKEFGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-dimethoxybenzyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.20679304
• LogD (pH = 7.4): 1.5896103
• Log P: 1.7428724
• 摩尔折射率: 109.3201 cm^3
• 极化性: 41.558792 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.52
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6