2-cyclopentyl-8-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 551381
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1CC2(CN(C(=O)CC2)C2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C20H30N4O3/c1-14-16(19(27)22-21-14)11-18(26)23-10-4-8-20(12-23)9-7-17(25)24(13-20)15-5-2-3-6-15/h15H,2-13H2,1H3,(H2,21,22,27)
• InChIKey: SGGUHUXRVNAZCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 7.9190073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.050871413
• LogD (pH = 7.4): -0.15638468
• Log P: -0.049317177
• 摩尔折射率: 113.1211 cm^3
• 极化性: 39.209347 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.72
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3