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

• ChemBase编号: 851557
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(nc(on1)CN1CC2(CN(C(=O)CC2)CCC(C)C)CCC1)C(=O)N
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)Cc2onc(n2)C(=O)N)CCC1=O)C
• InChI: InChI=1S/C18H29N5O3/c1-13(2)5-9-23-12-18(7-4-15(23)24)6-3-8-22(11-18)10-14-20-17(16(19)25)21-26-14/h13H,3-12H2,1-2H3,(H2,19,25)
• InChIKey: JZFHYOBKXPTIMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.183402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07023966
• LogD (pH = 7.4): 1.0083376
• Log P: 1.053138
• 摩尔折射率: 98.7134 cm^3
• 极化性: 37.24963 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.04
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6