7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 688276
• 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)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C14H18N4O3/c19-12(11-9-3-1-4-10(9)16-17-11)18-6-2-5-14(8-18)7-15-13(20)21-14/h1-8H2,(H,15,20)(H,16,17)
• InChIKey: VJAKOCSQHVYDFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.688008
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.59201
• LogD (pH = 7.4): 0.5920119
• Log P: 0.592014
• 摩尔折射率: 75.3069 cm^3
• 极化性: 28.068254 Å^3
• 极化表面积: 87.32 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: 2
• Log P: -0.41
• LOG S: -2.28
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 1