(1R,5R)-3-cyclobutanecarbonyl-6-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 829011
• 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(Cc3nc[nH]c3)C[C@H](C1)CC2
• Canonical SMILES: O=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc[nH]c1
• InChI: InChI=1S/C16H24N4O/c21-16(13-2-1-3-13)20-8-12-4-5-15(10-20)19(7-12)9-14-6-17-11-18-14/h6,11-13,15H,1-5,7-10H2,(H,17,18)/t12-,15-/m1/s1
• InChIKey: VBLCWTUPFVYZBB-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-(1H-imidazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 12.90849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.701313
• LogD (pH = 7.4): 0.5709531
• Log P: 0.7461094
• 摩尔折射率: 81.1762 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.7
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3