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

• ChemBase编号: 344516
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2nc(no2)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1onc(n1)C
• InChI: InChI=1S/C15H24N4O3/c1-12-16-13(22-17-12)10-18-7-5-15(11-18)4-3-6-19(14(15)20)8-9-21-2/h3-11H2,1-2H3
• InChIKey: ZRVSLPCKVWWGQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.963278
• LogD (pH = 7.4): -0.2333187
• Log P: 0.29013377
• 摩尔折射率: 82.8246 cm^3
• 极化性: 31.331257 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.26
• LOG S: -2.98
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5