(1S,6R)-9-(2-phenyl-1H-imidazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 526788
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(nc([nH]c1)c1ccccc1)C(=O)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)c1c[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C17H20N4O/c22-17(21-13-6-7-14(21)10-18-9-8-13)15-11-19-16(20-15)12-4-2-1-3-5-12/h1-5,11,13-14,18H,6-10H2,(H,19,20)/t13-,14+/m1/s1
• InChIKey: XRMONYFQNSKRMX-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(2-phenyl-1H-imidazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-(2-phenyl-1H-imidazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-[(2-phenyl-1H-imidazol-4-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• Acid pKa: 10.208995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3160073
• LogD (pH = 7.4): 0.28252128
• Log P: 1.4058532
• 摩尔折射率: 95.1164 cm^3
• 极化性: 33.209927 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.47
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2