2-{2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2-azaspiro[4.4]nonan-3-one

• ChemBase编号: 421885
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1c(noc1C)C1CN(C(=O)CN2C(=O)CC3(C2)CCCC3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1noc(n1)C)CN1CC2(CC1=O)CCCC2
• InChI: InChI=1S/C18H26N4O3/c1-13-19-17(20-25-13)14-5-4-8-21(10-14)16(24)11-22-12-18(9-15(22)23)6-2-3-7-18/h14H,2-12H2,1H3
• InChIKey: QVNZWFVSEATETI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2-azaspiro[4.4]nonan-3-one
• IUPAC传统名: 2-{2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2-azaspiro[4.4]nonan-3-one
• 别名: 2-{2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2-azaspiro[4.4]nonan-3-one

理论计算性质

JChem

• Acid pKa: 19.471191
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9664302
• LogD (pH = 7.4): 0.96643025
• Log P: 0.9664303
• 摩尔折射率: 92.4477 cm^3
• 极化性: 35.12545 Å^3
• 极化表面积: 79.54 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: 0.86
• LOG S: -2.46
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3