8-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 844903
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CCC2(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cn2c(n1)cccc2C)C
• InChI: InChI=1S/C21H28N4O3/c1-4-6-15(2)25-14-21(28-20(25)27)9-11-23(12-10-21)19(26)17-13-24-16(3)7-5-8-18(24)22-17/h5,7-8,13,15H,4,6,9-12,14H2,1-3H3
• InChIKey: UIAHPZZNVANEQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(5-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): 2.0036705
• LogD (pH = 7.4): 2.0085998
• Log P: 2.008663
• 摩尔折射率: 107.1448 cm^3
• 极化性: 40.45934 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.24
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4