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

• ChemBase编号: 828445
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: N1([C@H]2CN(Cc3ncc[nH]3)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ncc[nH]1
• InChI: InChI=1S/C18H24N4/c1-2-4-15(5-3-1)11-22-12-16-6-7-17(22)13-21(10-16)14-18-19-8-9-20-18/h1-5,8-9,16-17H,6-7,10-14H2,(H,19,20)/t16-,17+/m0/s1
• InChIKey: OVABQMSHRPVFDY-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1731445
• LogD (pH = 7.4): 1.1762384
• Log P: 2.0110178
• 摩尔折射率: 89.3666 cm^3
• 极化性: 34.926643 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: 1.81
• LOG S: -1.9
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4