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

• ChemBase编号: 644943
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H26N4O/c1-13-3-6-17(23-13)10-22-8-15-4-5-16(22)9-21(7-15)11-18-14(2)19-12-20-18/h3,6,12,15-16H,4-5,7-11H2,1-2H3,(H,19,20)/t15-,16+/m0/s1
• InChIKey: QWABNVZUOFYXSK-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.711012
• LogD (pH = 7.4): -0.20063932
• Log P: 1.2490307
• 摩尔折射率: 92.0492 cm^3
• 极化性: 35.295338 Å^3
• 极化表面积: 48.3 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: 1.27
• LOG S: -1.57
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 4