1-[1-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 658102
• 分子式: C25H31N3O2S
• 平均质量: 437.59754
• 单一同位素质量: 437.21369825
• SMILES: C1(C2(C1)CCN(C(=O)Cc1cscc1)CC2)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)N1CCN(CC1)Cc1ccccc1)Cc1ccsc1
• InChI: InChI=1S/C25H31N3O2S/c29-23(16-21-6-15-31-19-21)27-9-7-25(8-10-27)17-22(25)24(30)28-13-11-26(12-14-28)18-20-4-2-1-3-5-20/h1-6,15,19,22H,7-14,16-18H2
• InChIKey: IVCBZQHMFWVPSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[1-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-(thiophen-3-yl)ethanone
• 别名: 1-[(4-benzyl-1-piperazinyl)carbonyl]-6-(3-thienylacetyl)-6-azaspiro[2.5]octane

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.91862047
• LogD (pH = 7.4): 2.2910767
• Log P: 2.4402988
• 摩尔折射率: 123.9687 cm^3
• 极化性: 47.94825 Å^3
• 极化表面积: 43.86 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.05
• 极化表面积: 43.86 Å^2