2-[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxamide

• ChemBase编号: 544739
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)[C@@H]2CN(c3c(C(=O)N)cccn3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)c1ncccc1C(=O)N
• InChI: InChI=1S/C19H23N5O3/c1-11-16(12(2)27-22-11)10-24-14-6-5-13(19(24)26)8-23(9-14)18-15(17(20)25)4-3-7-21-18/h3-4,7,13-14H,5-6,8-10H2,1-2H3,(H2,20,25)/t13-,14+/m0/s1
• InChIKey: WMKNZRMPKPIQHG-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxamide
• 别名: 2-{(1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.743429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3429703
• LogD (pH = 7.4): 0.4841742
• Log P: 0.48633483
• 摩尔折射率: 101.0621 cm^3
• 极化性: 37.061398 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.09
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4