4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 740246
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: n1c(onc1COC)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: COCc1noc(n1)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C16H27N5O3/c1-19-7-6-16(5-4-15(19)22)12-21(9-8-20(16)2)10-14-17-13(11-23-3)18-24-14/h4-12H2,1-3H3
• InChIKey: ASIKNNOOHNJEKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.3313503
• LogD (pH = 7.4): -1.540357
• Log P: -0.5643077
• 摩尔折射率: 91.2825 cm^3
• 极化性: 34.76491 Å^3
• 极化表面积: 74.94 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: 7
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.65
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 4