1-(1H-indazol-5-yl)-4-{2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl}piperazin-2-one

• ChemBase编号: 600060
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: C1(C(=O)N2CC(=O)N(c3cc4c([nH]nc4)cc3)CC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCN(C(=O)C1)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C20H22N4O4/c25-17-12-23(19(27)15-10-18(26)28-20(15)5-1-2-6-20)7-8-24(17)14-3-4-16-13(9-14)11-21-22-16/h3-4,9,11,15H,1-2,5-8,10,12H2,(H,21,22)
• InChIKey: CDPHKQXHBFYAQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indazol-5-yl)-4-{2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl}piperazin-2-one
• IUPAC传统名: 1-(1H-indazol-5-yl)-4-{2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl}piperazin-2-one
• 别名: 1-(1H-indazol-5-yl)-4-[(2-oxo-1-oxaspiro[4.4]non-4-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.158714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37494975
• LogD (pH = 7.4): 0.3749639
• Log P: 0.37497157
• 摩尔折射率: 99.8363 cm^3
• 极化性: 39.58798 Å^3
• 极化表面积: 95.6 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: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.35
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 2