3-methyl-7-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 461491
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1cn2c(n1)cccc2C
• InChI: InChI=1S/C16H18N4O3/c1-11-4-3-5-13-17-12(8-20(11)13)14(21)19-7-6-16(10-19)9-18(2)15(22)23-16/h3-5,8H,6-7,9-10H2,1-2H3
• InChIKey: XMMPKWARMKFOTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-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): 0.20324059
• LogD (pH = 7.4): 0.20816594
• Log P: 0.20822912
• 摩尔折射率: 83.987 cm^3
• 极化性: 31.29327 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: -0.05
• LOG S: -2.76
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 1