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

• ChemBase编号: 851522
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H27N5/c1-14-4-3-5-17(22-14)10-24-9-16-6-7-18(24)11-23(8-16)12-19-15(2)20-13-21-19/h3-5,13,16,18H,6-12H2,1-2H3,(H,20,21)/t16-,18+/m0/s1
• InChIKey: BPPREEKYCXEARJ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(6-methylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-[(6-methylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(6-methyl-2-pyridinyl)methyl]-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): -2.286908
• LogD (pH = 7.4): 0.24916318
• Log P: 0.98439234
• 摩尔折射率: 96.421 cm^3
• 极化性: 37.541714 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: 0.2
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4