3-{[1-(3-methoxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl}-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 320300
• 分子式: C17H26N6O5
• 平均质量: 394.42554
• 单一同位素质量: 394.19646796
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCCOC)Cc1nc(C(=O)N(C)C)on1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCNCC2)Cc1noc(n1)C(=O)N(C)C
• InChI: InChI=1S/C17H26N6O5/c1-21(2)14(24)13-19-12(20-28-13)11-22-15(25)17(5-7-18-8-6-17)23(16(22)26)9-4-10-27-3/h18H,4-11H2,1-3H3
• InChIKey: NYSSNHUDAZZXPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-methoxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl}-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[1-(3-methoxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]methyl}-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[1-(3-methoxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl]methyl}-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.883113
• LogD (pH = 7.4): -4.0872135
• Log P: -1.54418
• 摩尔折射率: 100.033 cm^3
• 极化性: 37.459766 Å^3
• 极化表面积: 121.11 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: 8
• 质子供体: 1
• Log P: -1.39
• LOG S: -2.2
• 极化表面积: 121.11 Å^2
• 可自由旋转的化学键: 7