(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-hydroxypyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 765385
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ncccc3O)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)C(=O)c1ncccc1O
• InChI: InChI=1S/C19H22N4O4/c1-11-15(12(2)27-21-11)10-23-14-6-5-13(18(23)25)8-22(9-14)19(26)17-16(24)4-3-7-20-17/h3-4,7,13-14,24H,5-6,8-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: IKEYWZVLJLERNU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-hydroxypyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-hydroxypyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(3-hydroxypyridin-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 7.521424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95935744
• LogD (pH = 7.4): 0.7261539
• Log P: 0.9634706
• 摩尔折射率: 97.7223 cm^3
• 极化性: 36.557865 Å^3
• 极化表面积: 99.77 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: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.25
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 3