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

• ChemBase编号: 613412
• 分子式: C20H23FN2O4
• 平均质量: 374.4060232
• 单一同位素质量: 374.16418545
• SMILES: C1(C(=O)N2CC(=O)N(Cc3cc(F)ccc3)CC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H23FN2O4/c21-15-5-3-4-14(10-15)12-22-8-9-23(13-17(22)24)19(26)16-11-18(25)27-20(16)6-1-2-7-20/h3-5,10,16H,1-2,6-9,11-13H2
• InChIKey: IIZULUHCLKPEOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.15718
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2611263
• LogD (pH = 7.4): 1.2611263
• Log P: 1.2611263
• 摩尔折射率: 94.8726 cm^3
• 极化性: 36.85731 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.65
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3