3-(pentan-2-yl)-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 792449
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C(CCC)C)CC2)c2n(nc1)CCCC2
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cnn2c1CCCC2)C
• InChI: InChI=1S/C20H30N4O3/c1-3-6-15(2)23-14-20(27-19(23)26)8-11-22(12-9-20)18(25)16-13-21-24-10-5-4-7-17(16)24/h13,15H,3-12,14H2,1-2H3
• InChIKey: FGSBDLVTMYRACR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pentan-2-yl)-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(pentan-2-yl)-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-(4,5,6,7-tetrahydropyrazolo[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): 1.7578892
• LogD (pH = 7.4): 1.7579267
• Log P: 1.7579272
• 摩尔折射率: 113.9352 cm^3
• 极化性: 39.03909 Å^3
• 极化表面积: 67.67 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: 2.05
• LOG S: -3.68
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4