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

• ChemBase编号: 353852
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCN1[C@@H]2C[C@@H](C1)CC2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)n(c2c1ncc(c2)C(=O)O)CCN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H26N4O4/c1-2-27-8-7-23-17-16(10-14(11-20-17)18(24)25)22(19(23)26)6-5-21-12-13-3-4-15(21)9-13/h10-11,13,15H,2-9,12H2,1H3,(H,24,25)/t13-,15-/m0/s1
• InChIKey: LCBXMHNBQVSTDF-ZFWWWQNUSA-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-(2-ethoxyethyl)-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-(2-ethoxyethyl)-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-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5539837
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3265908
• LogD (pH = 7.4): -1.3863437
• Log P: -1.325755
• 摩尔折射率: 100.0028 cm^3
• 极化性: 38.115204 Å^3
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.29
• 极化表面积: 89.59 Å^2
• 可自由旋转的化学键: 8