1-ethyl-4-{[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 514602
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2cn(c(c2)C#N)CC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1cn(c(c1)C#N)CC
• InChI: InChI=1S/C19H28N4O2/c1-3-22-14-16(11-17(22)12-20)13-21-8-6-19(15-21)5-4-7-23(18(19)24)9-10-25-2/h11,14H,3-10,13,15H2,1-2H3
• InChIKey: QDQFYLODFYKWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9696021
• LogD (pH = 7.4): -0.40064323
• Log P: 1.2560415
• 摩尔折射率: 98.2603 cm^3
• 极化性: 37.541748 Å^3
• 极化表面积: 61.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.8
• 极化表面积: 61.5 Å^2
• 可自由旋转的化学键: 6