8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 373699
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC2(NC(=O)C(C2)c2ccccc2)CC1
• Canonical SMILES: O=C1NC2(CC1c1ccccc1)CCN(CC2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C21H24N4O2/c26-19-16(14-5-2-1-3-6-14)13-21(22-19)9-11-25(12-10-21)20(27)18-15-7-4-8-17(15)23-24-18/h1-3,5-6,16H,4,7-13H2,(H,22,26)(H,23,24)
• InChIKey: GTSIMELVFJULPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 3-phenyl-8-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.650982
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5906341
• LogD (pH = 7.4): 1.5906378
• Log P: 1.590638
• 摩尔折射率: 103.4379 cm^3
• 极化性: 38.70472 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.13
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2