5-[2-(2-methoxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 845283
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N1CCC2(CN(C(=O)CC2)CCOC)CC1
• Canonical SMILES: COCCN1CC2(CCN(CC2)C(=O)c2cc(cn2C)C#N)CCC1=O
• InChI: InChI=1S/C19H26N4O3/c1-21-13-15(12-20)11-16(21)18(25)22-7-5-19(6-8-22)4-3-17(24)23(14-19)9-10-26-2/h11,13H,3-10,14H2,1-2H3
• InChIKey: GPCNOOUXBMWZOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-methoxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-[2-(2-methoxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1-methylpyrrole-3-carbonitrile
• 别名: 5-{[2-(2-methoxyethyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18846335
• LogD (pH = 7.4): 0.18846357
• Log P: 0.18846357
• 摩尔折射率: 98.39 cm^3
• 极化性: 37.05273 Å^3
• 极化表面积: 78.57 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: -1.11
• LOG S: -2.44
• 极化表面积: 78.57 Å^2
• 可自由旋转的化学键: 4