(1R,5R)-3-cyclobutanecarbonyl-6-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 754271
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3ncc[nH]3)C[C@H](C1)CC2
• Canonical SMILES: O=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1[nH]ccn1
• InChI: InChI=1S/C16H24N4O/c21-16(13-2-1-3-13)20-9-12-4-5-14(10-20)19(8-12)11-15-17-6-7-18-15/h6-7,12-14H,1-5,8-11H2,(H,17,18)/t12-,14-/m1/s1
• InChIKey: OAMHYUHNDMLQEW-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 12.618205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34463438
• LogD (pH = 7.4): 0.65984666
• Log P: 0.737804
• 摩尔折射率: 81.0254 cm^3
• 极化性: 31.631508 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.23
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3