4-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-1-oxaspiro[4.5]decan-2-one

• ChemBase编号: 513301
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1(C(=O)C2C3(OC(=O)C2)CCCCC3)Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)C1CC(=O)OC21CCCCC2
• InChI: InChI=1S/C17H23N3O4/c21-7-6-20-14-11-19(10-12(14)9-18-20)16(23)13-8-15(22)24-17(13)4-2-1-3-5-17/h9,13,21H,1-8,10-11H2
• InChIKey: KZTXQFLGPZQNJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-1-oxaspiro[4.5]decan-2-one
• IUPAC传统名: 4-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl]-1-oxaspiro[4.5]decan-2-one
• 别名: 4-{[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]carbonyl}-1-oxaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 15.39408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.025060553
• LogD (pH = 7.4): 0.025110982
• Log P: 0.02511163
• 摩尔折射率: 97.1538 cm^3
• 极化性: 33.32133 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.4
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3