3-methyl-7-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 480684
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c12n(c(CC(=O)N3CC4(OC(=O)N(C4)C)CC3)cn1)cccc2C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C17H20N4O3/c1-12-4-3-6-21-13(9-18-15(12)21)8-14(22)20-7-5-17(11-20)10-19(2)16(23)24-17/h3-4,6,9H,5,7-8,10-11H2,1-2H3
• InChIKey: WAYUQDWKNZKOKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.75786775
• LogD (pH = 7.4): -0.014891043
• Log P: 0.036405377
• 摩尔折射率: 88.1794 cm^3
• 极化性: 33.321987 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.06
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2