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

• ChemBase编号: 667269
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)Cc2nonc2C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)Cc1nonc1C
• InChI: InChI=1S/C16H24N4O4/c1-12-13(18-24-17-12)10-14(21)20-7-5-16(11-20)4-3-6-19(15(16)22)8-9-23-2/h3-11H2,1-2H3
• InChIKey: SLKZKJKCTUUDII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-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): -0.73759735
• LogD (pH = 7.4): -0.73759705
• Log P: -0.73759705
• 摩尔折射率: 87.2277 cm^3
• 极化性: 32.922775 Å^3
• 极化表面积: 88.77 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: -0.5
• LOG S: -2.54
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5