1-(3-chlorophenyl)-4-{2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl}piperazin-2-one

• ChemBase编号: 584367
• 分子式: C19H21ClN2O4
• 平均质量: 376.83404
• 单一同位素质量: 376.11898484
• SMILES: C1(C(=O)N2CC(=O)N(c3cc(Cl)ccc3)CC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H21ClN2O4/c20-13-4-3-5-14(10-13)22-9-8-21(12-16(22)23)18(25)15-11-17(24)26-19(15)6-1-2-7-19/h3-5,10,15H,1-2,6-9,11-12H2
• InChIKey: QBDZKIRVZHMITG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-{2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl}piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-{2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl}piperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[(2-oxo-1-oxaspiro[4.4]non-4-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.298716
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6559544
• LogD (pH = 7.4): 1.6559544
• Log P: 1.6559544
• 摩尔折射率: 94.626 cm^3
• 极化性: 37.20243 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.27
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2