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

• ChemBase编号: 638311
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C(=O)(N1[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2)c1c(onc1)C
• Canonical SMILES: Cc1oncc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)onc1C
• InChI: InChI=1S/C18H24N4O3/c1-11-17(13(3)25-20-11)10-21-7-14-4-5-15(9-21)22(8-14)18(23)16-6-19-24-12(16)2/h6,14-15H,4-5,7-10H2,1-3H3/t14-,15+/m0/s1
• InChIKey: CETMZHQRVNMIIC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(5-methyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(5-methyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(5-methyl-4-isoxazolyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.434438
• LogD (pH = 7.4): 0.24704213
• Log P: 0.6725007
• 摩尔折射率: 95.1888 cm^3
• 极化性: 34.880165 Å^3
• 极化表面积: 75.61 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: 0
• Log P: -0.27
• LOG S: -2.79
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 3