1-{5-[1-(4-cyclohexylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane-6-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 550209
• 分子式: C25H35N3O3S
• 平均质量: 457.6287
• 单一同位素质量: 457.239913
• SMILES: C1(C2(C1)CCN(C(=O)c1sc(cc1)C(=O)C)CC2)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(s1)C(=O)C)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C25H35N3O3S/c1-18(29)21-7-8-22(32-21)24(31)27-11-9-25(10-12-27)17-20(25)23(30)28-15-13-26(14-16-28)19-5-3-2-4-6-19/h7-8,19-20H,2-6,9-17H2,1H3
• InChIKey: AJPQGBPYNBQGOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[1-(4-cyclohexylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane-6-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[1-(4-cyclohexylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane-6-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-[5-({1-[(4-cyclohexyl-1-piperazinyl)carbonyl]-6-azaspiro[2.5]oct-6-yl}carbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.686909
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22418883
• LogD (pH = 7.4): 1.548834
• Log P: 2.3574572
• 摩尔折射率: 126.2899 cm^3
• 极化性: 48.574165 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.47
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4