5-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 500916
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CCC4)CCC3)CC2)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1)C
• InChI: InChI=1S/C20H26N4O2/c1-22-12-16(11-21)10-17(22)18(25)24-9-7-20(14-24)6-3-8-23(19(20)26)13-15-4-2-5-15/h10,12,15H,2-9,13-14H2,1H3
• InChIKey: SUMBJGHPUHSCNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1-methylpyrrole-3-carbonitrile
• 别名: 5-{[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5279493
• LogD (pH = 7.4): 1.5279506
• Log P: 1.5279508
• 摩尔折射率: 99.3403 cm^3
• 极化性: 37.449856 Å^3
• 极化表面积: 69.34 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: 0.21
• LOG S: -3.54
• 极化表面积: 69.34 Å^2
• 可自由旋转的化学键: 3