5-{[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 561423
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: c1(nc(on1)CN1CC2(CN(C(=O)CC2)CCCOC)CCC1)C(=O)N
• Canonical SMILES: COCCCN1CC2(CCCN(C2)Cc2onc(n2)C(=O)N)CCC1=O
• InChI: InChI=1S/C17H27N5O4/c1-25-9-3-8-22-12-17(6-4-14(22)23)5-2-7-21(11-17)10-13-19-16(15(18)24)20-26-13/h2-12H2,1H3,(H2,18,24)
• InChIKey: AURSLPNXDOMNAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): -1.5469338
• LogD (pH = 7.4): -0.6088359
• Log P: -0.56403553
• 摩尔折射率: 96.2001 cm^3
• 极化性: 36.15571 Å^3
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.183402
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: -0.33
• LOG S: -2.89
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1