7-(cyclobutylmethyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 434706
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(nc(on1)C)N1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: Cc1onc(n1)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C16H24N4O2/c1-12-17-15(18-22-12)20-9-7-16(11-20)6-3-8-19(14(16)21)10-13-4-2-5-13/h13H,2-11H2,1H3
• InChIKey: YYTZJALJVOVMPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7382183
• LogD (pH = 7.4): 1.7382212
• Log P: 1.7382212
• 摩尔折射率: 84.6453 cm^3
• 极化性: 31.342272 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.15
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3