9-(1-methyl-1H-pyrazole-3-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 713421
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nn(cc1)C)C(=O)N1CCC2(CN(C(=O)CC2)CCc2cnccc2)CC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C21H27N5O2/c1-24-11-6-18(23-24)20(28)25-13-8-21(9-14-25)7-4-19(27)26(16-21)12-5-17-3-2-10-22-15-17/h2-3,6,10-11,15H,4-5,7-9,12-14,16H2,1H3
• InChIKey: HOGIXYVDAHABPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-methyl-1H-pyrazole-3-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1-methylpyrazole-3-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.67407185
• LogD (pH = 7.4): 0.7636485
• Log P: 0.76495385
• 摩尔折射率: 117.834 cm^3
• 极化性: 40.459084 Å^3
• 极化表面积: 71.33 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: -0.92
• LOG S: -1.21
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4