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

• ChemBase编号: 431643
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(nnc(o1)COC)C(=O)N1CC2(CN(CC2)C)CCC1
• Canonical SMILES: COCc1nnc(o1)C(=O)N1CCCC2(C1)CCN(C2)C
• InChI: InChI=1S/C14H22N4O3/c1-17-7-5-14(9-17)4-3-6-18(10-14)13(19)12-16-15-11(21-12)8-20-2/h3-10H2,1-2H3
• InChIKey: YPAWJXAPHKXYRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9558227
• LogD (pH = 7.4): -2.277999
• Log P: -0.87305164
• 摩尔折射率: 79.0083 cm^3
• 极化性: 29.381847 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.4
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3