8-(5-cyano-4-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 660628
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C18H22N4O4/c1-11-12(8-19)15(23)20-9-13(11)16(24)22-5-3-18(4-6-22)7-14(17(25)26)21(2)10-18/h9,14H,3-7,10H2,1-2H3,(H,20,23)(H,25,26)
• InChIKey: WZXOWBYBJLFDCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-cyano-4-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(5-cyano-4-methyl-6-oxo-1H-pyridine-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(5-cyano-4-methyl-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5005158
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5130348
• LogD (pH = 7.4): -3.935535
• Log P: -3.5027013
• 摩尔折射率: 93.7612 cm^3
• 极化性: 35.598667 Å^3
• 极化表面积: 113.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.34
• LOG S: -4.31
• 极化表面积: 117.5 Å^2
• 可自由旋转的化学键: 2