(1S,5R)-6-(cyclobutylmethyl)-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 771571
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc[nH]c1)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)Cc1nc[nH]c1
• InChI: InChI=1S/C16H24N4O/c21-16-13-4-5-15(20(16)7-12-2-1-3-12)10-19(8-13)9-14-6-17-11-18-14/h6,11-13,15H,1-5,7-10H2,(H,17,18)/t13-,15+/m0/s1
• InChIKey: POZYJDRCUPUERW-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 12.908627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41547638
• LogD (pH = 7.4): 0.73712724
• Log P: 0.86046016
• 摩尔折射率: 81.121 cm^3
• 极化性: 31.630722 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.87
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4