3-ethyl-8-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 774130
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCC2(OC(=O)N(C2)CC)CC1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C17H20N4O3/c1-2-19-12-17(24-16(19)23)6-9-20(10-7-17)15(22)13-11-18-21-8-4-3-5-14(13)21/h3-5,8,11H,2,6-7,9-10,12H2,1H3
• InChIKey: GUBKIZDRVXJZJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-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): 0.78320813
• LogD (pH = 7.4): 0.7832186
• Log P: 0.78321874
• 摩尔折射率: 98.8648 cm^3
• 极化性: 33.837803 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: 0.67
• LOG S: -2.17
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2