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

• ChemBase编号: 834460
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2nc(no2)COC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1onc(n1)COC
• InChI: InChI=1S/C16H26N4O4/c1-22-9-8-20-6-3-4-16(15(20)21)5-7-19(12-16)10-14-17-13(11-23-2)18-24-14/h3-12H2,1-2H3
• InChIKey: MCXHJELJHDVJIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-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): -2.0122492
• LogD (pH = 7.4): -0.3401844
• Log P: 0.060563967
• 摩尔折射率: 89.278 cm^3
• 极化性: 33.967113 Å^3
• 极化表面积: 80.93 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: 7
• 质子供体: 0
• Log P: 0.1
• LOG S: -3.06
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 7