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

• ChemBase编号: 415911
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)c2cocc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)c1ccoc1
• InChI: InChI=1S/C17H22N4O2/c1-12-16(19-11-18-12)9-20-6-13-2-3-15(8-20)21(7-13)17(22)14-4-5-23-10-14/h4-5,10-11,13,15H,2-3,6-9H2,1H3,(H,18,19)/t13-,15+/m0/s1
• InChIKey: UWDZNKDTYURCPG-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6274995
• LogD (pH = 7.4): 0.10237038
• Log P: 0.48606387
• 摩尔折射率: 87.3511 cm^3
• 极化性: 33.02158 Å^3
• 极化表面积: 65.37 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: 0.51
• LOG S: -1.93
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3