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

• ChemBase编号: 740861
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3nc([nH]c3)CCCC)C[C@H](C1)CC2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H33N5O/c1-4-5-6-21-22-9-18(23-21)12-26-11-17-7-8-19(26)13-25(10-17)14-20-15(2)24-27-16(20)3/h9,17,19H,4-8,10-14H2,1-3H3,(H,22,23)/t17-,19+/m0/s1
• InChIKey: GJPMMKCECUFBFE-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4777871
• LogD (pH = 7.4): 0.9999097
• Log P: 2.4275382
• 摩尔折射率: 108.9702 cm^3
• 极化性: 41.695847 Å^3
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.06
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 7