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

• ChemBase编号: 853673
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)Cc1ncc[nH]1
• Canonical SMILES: O1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1[nH]ccn1
• InChI: InChI=1S/C16H26N4O/c1-2-15-11-19(14-3-7-21-8-4-14)9-13(1)10-20(15)12-16-17-5-6-18-16/h5-6,13-15H,1-4,7-12H2,(H,17,18)/t13-,15+/m0/s1
• InChIKey: CZJUPMNBPMAFNJ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1H-imidazol-2-ylmethyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1H-imidazol-2-ylmethyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1H-imidazol-2-ylmethyl)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 12.618254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3877308
• LogD (pH = 7.4): -1.0633627
• Log P: 0.24773084
• 摩尔折射率: 83.2295 cm^3
• 极化性: 32.639103 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.17
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 3