1-{4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 553102
• 分子式: C22H32N2O2S
• 平均质量: 388.56668
• 单一同位素质量: 388.21844927
• SMILES: c1(C(=O)N2CC3(CN(CC4CCCCC4)CCC3)CC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C22H32N2O2S/c1-17(25)20-12-19(14-27-20)21(26)24-11-9-22(16-24)8-5-10-23(15-22)13-18-6-3-2-4-7-18/h12,14,18H,2-11,13,15-16H2,1H3
• InChIKey: RMUUCZKOLOTWRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(4-{[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.763542
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.06932835
• LogD (pH = 7.4): 1.4798393
• Log P: 3.4038327
• 摩尔折射率: 110.7491 cm^3
• 极化性: 42.541515 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.51
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4