1-methyl-9-(prop-2-en-1-yl)-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 747712
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)CC=C)c2n(nc1)cccc2
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C21H27N5O2/c1-3-10-24-12-9-21(8-7-19(24)27)16-25(14-13-23(21)2)20(28)17-15-22-26-11-5-4-6-18(17)26/h3-6,11,15H,1,7-10,12-14,16H2,2H3
• InChIKey: GOIAKZXWQYTDQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(prop-2-en-1-yl)-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-9-(prop-2-en-1-yl)-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2282776
• LogD (pH = 7.4): 0.4589409
• Log P: 0.89558214
• 摩尔折射率: 119.6733 cm^3
• 极化性: 41.76652 Å^3
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.83
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 3