3-methyl-8-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 719371
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C17H20N4O3/c1-12-4-3-7-21-10-13(18-14(12)21)15(22)20-8-5-17(6-9-20)11-19(2)16(23)24-17/h3-4,7,10H,5-6,8-9,11H2,1-2H3
• InChIKey: XIHMFSZDFOEUEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[(8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5740313
• LogD (pH = 7.4): 0.581947
• Log P: 0.58204895
• 摩尔折射率: 88.7439 cm^3
• 极化性: 33.123775 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.17
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 1