9-(1-methyl-1H-pyrazole-4-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 691889
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3cnccc3)CC2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C21H27N5O2/c1-24-15-18(14-23-24)20(28)25-11-7-21(8-12-25)6-4-19(27)26(16-21)10-5-17-3-2-9-22-13-17/h2-3,9,13-15H,4-8,10-12,16H2,1H3
• InChIKey: POCJANOHWFELKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-methyl-1H-pyrazole-4-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1-methylpyrazole-4-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-methyl-1H-pyrazol-4-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): 0.2882091
• LogD (pH = 7.4): 0.37779802
• Log P: 0.37910354
• 摩尔折射率: 118.206 cm^3
• 极化性: 40.455048 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: -0.3
• LOG S: -1.74
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4