4-ethyl-3-(2-oxo-2-{spiro[indene-1,4'-piperidine]-1'-yl}ethyl)piperazin-2-one

• ChemBase编号: 500295
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(C(=O)N1CCC2(C=Cc3c2cccc3)CC1)C1C(=O)NCCN1CC
• Canonical SMILES: CCN1CCNC(=O)C1CC(=O)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C21H27N3O2/c1-2-23-14-11-22-20(26)18(23)15-19(25)24-12-9-21(10-13-24)8-7-16-5-3-4-6-17(16)21/h3-8,18H,2,9-15H2,1H3,(H,22,26)
• InChIKey: XPQIKDLKZKERGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(2-oxo-2-{spiro[indene-1,4'-piperidine]-1'-yl}ethyl)piperazin-2-one
• IUPAC传统名: 4-ethyl-3-(2-oxo-2-{spiro[indene-1,4'-piperidine]-1'-yl}ethyl)piperazin-2-one
• 别名: 4-ethyl-3-[2-oxo-2-(1'H-spiro[indene-1,4'-piperidin]-1'-yl)ethyl]-2-piperazinone

理论计算性质

JChem

• Log P: 1.1792412
• 摩尔折射率: 103.3324 cm^3
• 极化性: 39.536808 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.159656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.050939288
• LogD (pH = 7.4): 1.0992155

Provided by Chembridge

• Log P: 2.52
• LOG S: -1.93
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1