8-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 514536
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1cn(c(c1)C#N)C)CC2
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C16H20N4O3/c1-19-9-11(6-12(19)8-17)10-20-4-2-16(3-5-20)13(15(22)23)7-14(21)18-16/h6,9,13H,2-5,7,10H2,1H3,(H,18,21)(H,22,23)
• InChIKey: GXKLWYNOPOUGOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(5-cyano-1-methylpyrrol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7368302
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1706877
• LogD (pH = 7.4): -3.2339358
• Log P: -3.1685967
• 摩尔折射率: 83.5517 cm^3
• 极化性: 31.890106 Å^3
• 极化表面积: 98.36 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: 5
• 质子供体: 2
• Log P: -1.19
• LOG S: -2.07
• 极化表面积: 98.36 Å^2
• 可自由旋转的化学键: 3