N-[1-(2-oxo-2-{spiro[indene-1,4'-piperidine]-1'-yl}ethyl)-1H-pyrazol-4-yl]-2-phenoxyacetamide

• ChemBase编号: 490910
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: n1(ncc(c1)NC(=O)COc1ccccc1)CC(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCC2(CC1)C=Cc1c2cccc1)COc1ccccc1
• InChI: InChI=1S/C26H26N4O3/c31-24(19-33-22-7-2-1-3-8-22)28-21-16-27-30(17-21)18-25(32)29-14-12-26(13-15-29)11-10-20-6-4-5-9-23(20)26/h1-11,16-17H,12-15,18-19H2,(H,28,31)
• InChIKey: USHNJKHBUDNEGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -5.69

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.10289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6158047
• LogD (pH = 7.4): 2.6157408
• Log P: 2.6158228
• 摩尔折射率: 139.103 cm^3
• 极化性: 48.035908 Å^3
• 极化表面积: 76.46 Å^2