1-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 557936
• 分子式: C27H33N3O2S
• 平均质量: 463.63482
• 单一同位素质量: 463.22934831
• SMILES: C1(C2(C1)CCN(C(=O)Cc1cscc1)CC2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)Cc1cscc1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C27H33N3O2S/c31-25(19-23-8-18-33-21-23)29-12-9-27(10-13-29)20-24(27)26(32)30-16-14-28(15-17-30)11-4-7-22-5-2-1-3-6-22/h1-8,18,21,24H,9-17,19-20H2/b7-4+
• InChIKey: ZPYADAXUYZJQAF-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)-2-(thiophen-3-yl)ethanone
• 别名: 1-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-6-(3-thienylacetyl)-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0078924
• LogD (pH = 7.4): 2.9984508
• Log P: 3.0502145
• 摩尔折射率: 134.2873 cm^3
• 极化性: 51.465565 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.08
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6