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

• ChemBase编号: 824379
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ncoc3CC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: CCc1ocnc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H24N4O4/c1-4-16-17(20-10-26-16)19(25)22-7-13-5-6-14(8-22)23(18(13)24)9-15-11(2)21-27-12(15)3/h10,13-14H,4-9H2,1-3H3/t13-,14+/m0/s1
• InChIKey: CZCMFIFPEZWIBB-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-(5-ethyl-1,3-oxazole-4-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-(5-ethyl-1,3-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(5-ethyl-1,3-oxazol-4-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): 0.49864078
• LogD (pH = 7.4): 0.4986829
• Log P: 0.49868342
• 摩尔折射率: 98.2814 cm^3
• 极化性: 36.464283 Å^3
• 极化表面积: 92.68 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: 6
• 质子供体: 0
• Log P: -0.47
• LOG S: -2.82
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 4