9-(3-methyl-1H-pyrazole-5-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 642447
• 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)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C21H27N5O2/c1-16-13-18(24-23-16)20(28)25-11-7-21(8-12-25)6-4-19(27)26(15-21)10-5-17-3-2-9-22-14-17/h2-3,9,13-14H,4-8,10-12,15H2,1H3,(H,23,24)
• InChIKey: RBFIMULOKJYRTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-methyl-1H-pyrazole-5-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-methyl-2H-pyrazole-3-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.847754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21573439
• LogD (pH = 7.4): 0.30398303
• Log P: 0.30679876
• 摩尔折射率: 107.459 cm^3
• 极化性: 40.457146 Å^3
• 极化表面积: 82.19 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: 1
• Log P: -0.31
• LOG S: -1.73
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4