2-methyl-7-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 733397
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(nnc(o1)CCC)C(=O)N1CC2(CN(CC2)C)CCC1
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CCCC2(C1)CCN(C2)C
• InChI: InChI=1S/C15H24N4O2/c1-3-5-12-16-17-13(21-12)14(20)19-8-4-6-15(11-19)7-9-18(2)10-15/h3-11H2,1-2H3
• InChIKey: IMFYLFBYMDRLSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-7-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-methyl-7-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.653218
• LogD (pH = 7.4): -0.9847347
• Log P: 0.4461744
• 摩尔折射率: 81.7828 cm^3
• 极化性: 30.41052 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: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.12
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3