(1R,5S)-3-benzyl-6-[(2-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 609936
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: N1([C@@H]2CN(C[C@H](C1)CC2)Cc1ccccc1)Cc1nc([nH]c1)C
• Canonical SMILES: Cc1[nH]cc(n1)CN1C[C@@H]2CC[C@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C19H26N4/c1-15-20-9-18(21-15)13-23-12-17-7-8-19(23)14-22(11-17)10-16-5-3-2-4-6-16/h2-6,9,17,19H,7-8,10-14H2,1H3,(H,20,21)/t17-,19+/m1/s1
• InChIKey: DEIRURYPIPGMHY-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-benzyl-6-[(2-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5S)-3-benzyl-6-[(2-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5S*)-3-benzyl-6-[(2-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.442462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7218153
• LogD (pH = 7.4): 1.0549421
• Log P: 2.142388
• 摩尔折射率: 93.9581 cm^3
• 极化性: 36.69167 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: 0.98
• LOG S: -1.29
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4