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

• ChemBase编号: 604399
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)[C@@H]2CN(c3nnc(cc3)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: Cc1ccc(nn1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H23N5O2/c1-11-4-7-17(20-19-11)22-8-14-5-6-15(9-22)23(18(14)24)10-16-12(2)21-25-13(16)3/h4,7,14-15H,5-6,8-10H2,1-3H3/t14-,15+/m0/s1
• InChIKey: SZWGJULFFYTIEO-LSDHHAIUSA-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-methylpyridazin-3-yl)-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-methylpyridazin-3-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(6-methyl-3-pyridazinyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7549129
• LogD (pH = 7.4): 0.78687173
• Log P: 0.78729475
• 摩尔折射率: 96.4385 cm^3
• 极化性: 35.072777 Å^3
• 极化表面积: 75.36 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: 0.23
• LOG S: -3.2
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3