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

• ChemBase编号: 715891
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H23N5O2/c1-11-5-15(20-24-11)17(23)22-7-13-3-4-14(22)8-21(6-13)9-16-12(2)18-10-19-16/h5,10,13-14H,3-4,6-9H2,1-2H3,(H,18,19)/t13-,14+/m0/s1
• InChIKey: CLONEXUYEANXQC-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7588552
• LogD (pH = 7.4): -0.053379953
• Log P: 0.2957754
• 摩尔折射率: 91.0574 cm^3
• 极化性: 33.93154 Å^3
• 极化表面积: 78.26 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: 1
• Log P: -0.97
• LOG S: -2.08
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 3