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

• ChemBase编号: 350802
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3nc(ccc3)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: Cc1cccc(n1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C20H24N4O3/c1-12-5-4-6-18(21-12)20(26)23-9-15-7-8-16(10-23)24(19(15)25)11-17-13(2)22-27-14(17)3/h4-6,15-16H,7-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: FSRWWOCWPRUJNG-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.74827635
• LogD (pH = 7.4): 0.74840444
• Log P: 0.74840605
• 摩尔折射率: 100.3329 cm^3
• 极化性: 37.665936 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.38
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3