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

• ChemBase编号: 726798
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: c1(nc(on1)CN1CCC2(CN(C(=O)CC2)CCCOC)CC1)C(=O)NC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2onc(n2)C(=O)NC)CCC1=O
• InChI: InChI=1S/C18H29N5O4/c1-19-17(25)16-20-14(27-21-16)12-22-9-6-18(7-10-22)5-4-15(24)23(13-18)8-3-11-26-2/h3-13H2,1-2H3,(H,19,25)
• InChIKey: VFSXWLKGIGVDFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.636047
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5579879
• LogD (pH = 7.4): -0.53143966
• Log P: -0.47438827
• 摩尔折射率: 101.2508 cm^3
• 极化性: 37.98272 Å^3
• 极化表面积: 100.8 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: 1
• Log P: -0.12
• LOG S: -3.17
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 7