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

• ChemBase编号: 850662
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C17H22N4O3/c1-11-12(7-13(9-18)20(11)2)10-21-5-3-17(4-6-21)14(16(23)24)8-15(22)19-17/h7,14H,3-6,8,10H2,1-2H3,(H,19,22)(H,23,24)
• InChIKey: PWXDYJNDKBJBMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(5-cyano-1,2-dimethyl-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: 3.6554863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9768715
• LogD (pH = 7.4): -3.0124693
• Log P: -2.9745667
• 摩尔折射率: 88.7014 cm^3
• 极化性: 33.646748 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: -0.73
• LOG S: -2.56
• 极化表面积: 98.36 Å^2
• 可自由旋转的化学键: 3