8-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 563409
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C)Cc1nc(no1)C
• Canonical SMILES: CN1CCC2(CC1)CC(=O)N(C2)Cc1onc(n1)C
• InChI: InChI=1S/C13H20N4O2/c1-10-14-11(19-15-10)8-17-9-13(7-12(17)18)3-5-16(2)6-4-13/h3-9H2,1-2H3
• InChIKey: UUIFHGDEXYQFAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2555392
• LogD (pH = 7.4): -1.5646901
• Log P: -0.048261806
• 摩尔折射率: 71.7293 cm^3
• 极化性: 26.939463 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -2.43
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2