1-{2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl}-3-(3-methylbutyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 550667
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCN1[C@@H]2C[C@@H](C1)CC2)CCC(C)C
• Canonical SMILES: CC(CCn1c(=O)n(c2c1ncc(c2)C(=O)O)CCN1C[C@@H]2C[C@@H]1CC2)C
• InChI: InChI=1S/C20H28N4O3/c1-13(2)5-6-24-18-17(10-15(11-21-18)19(25)26)23(20(24)27)8-7-22-12-14-3-4-16(22)9-14/h10-11,13-14,16H,3-9,12H2,1-2H3,(H,25,26)/t14-,16-/m0/s1
• InChIKey: KCNNIXABYPHCOZ-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl}-3-(3-methylbutyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 1-{2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl}-3-(3-methylbutyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-{2-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]ethyl}-3-(3-methylbutyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5542884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.025512755
• LogD (pH = 7.4): -0.08517556
• Log P: -0.024672132
• 摩尔折射率: 102.6329 cm^3
• 极化性: 39.226852 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.1
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 7