3-methyl-7-[(3-methylquinoxalin-2-yl)methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 487933
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: C1(=O)N(CC2(O1)CN(Cc1nc3c(nc1C)cccc3)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C17H20N4O2/c1-12-15(19-14-6-4-3-5-13(14)18-12)9-21-8-7-17(11-21)10-20(2)16(22)23-17/h3-6H,7-11H2,1-2H3
• InChIKey: JSTNYKSFZAEDHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[(3-methylquinoxalin-2-yl)methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[(3-methylquinoxalin-2-yl)methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[(3-methylquinoxalin-2-yl)methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.82664263
• LogD (pH = 7.4): 0.7425872
• Log P: 1.0185928
• 摩尔折射率: 84.4635 cm^3
• 极化性: 34.515728 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.35
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2