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

• ChemBase编号: 834034
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: N1([C@H]2CN(Cc3ncc[nH]3)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: C1CC(C1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]ccn1
• InChI: InChI=1S/C16H26N4/c1-2-13(3-1)9-20-10-14-4-5-15(20)11-19(8-14)12-16-17-6-7-18-16/h6-7,13-15H,1-5,8-12H2,(H,17,18)/t14-,15+/m0/s1
• InChIKey: OIGYKESVECEBQR-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.246979
• LogD (pH = 7.4): 0.053062156
• Log P: 1.5116907
• 摩尔折射率: 81.297 cm^3
• 极化性: 31.953897 Å^3
• 极化表面积: 35.16 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: 1.79
• LOG S: -1.72
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4