N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 791287
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(Cc1c(C)[nH][nH]c1=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C15H23N3O4/c1-10-12(14(20)18-17-10)8-13(19)16-11-2-5-22-15(9-11)3-6-21-7-4-15/h11H,2-9H2,1H3,(H,16,19)(H2,17,18,20)
• InChIKey: KIVLIFLOAQLDTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 7.9190016
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8235581
• LogD (pH = 7.4): -1.9290721
• Log P: -1.822005
• 摩尔折射率: 91.6437 cm^3
• 极化性: 30.951942 Å^3
• 极化表面积: 88.69 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: 4
• 质子供体: 3
• Log P: 0.01
• LOG S: -2.07
• 极化表面积: 96.21 Å^2
• 可自由旋转的化学键: 3