7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 662582
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C14H18N4O3/c1-17-7-14(21-13(17)20)5-6-18(8-14)12(19)11-9-3-2-4-10(9)15-16-11/h2-8H2,1H3,(H,15,16)
• InChIKey: FZJNBVQQLSCQHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 13.934532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29832348
• LogD (pH = 7.4): 0.29832724
• Log P: 0.2983274
• 摩尔折射率: 75.559 cm^3
• 极化性: 28.068254 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.03
• LOG S: -1.75
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 1