7-methyl-2-{2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 453911
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CC2=C(c3sccc3)CCC2=O)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CC1=C(CCC1=O)c1cccs1
• InChI: InChI=1S/C20H24N2O3S/c1-21-9-3-7-20(19(21)25)8-10-22(13-20)18(24)12-15-14(5-6-16(15)23)17-4-2-11-26-17/h2,4,11H,3,5-10,12-13H2,1H3
• InChIKey: DMXIVOQVBDLVPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-{2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-{[5-oxo-2-(2-thienyl)cyclopent-1-en-1-yl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.936697
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5824245
• LogD (pH = 7.4): 1.582425
• Log P: 1.582425
• 摩尔折射率: 100.8586 cm^3
• 极化性: 38.61236 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.52
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3