{5-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase编号: 826115
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)CO)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: OCc1nc2c([nH]1)ccc(c2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)7-8-24-10-15-3-5-17(24)12-25(11-15)21(27)16-4-6-18-19(9-16)23-20(13-26)22-18/h4,6-7,9,15,17,26H,3,5,8,10-13H2,1-2H3,(H,22,23)/t15-,17-/m1/s1
• InChIKey: XBDCSCVVZPTUCE-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC传统名: {5-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• 别名: (5-{[(1R*,5R*)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-1H-benzimidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 10.694513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0584705
• LogD (pH = 7.4): 0.72395307
• Log P: 1.6417649
• 摩尔折射率: 106.9729 cm^3
• 极化性: 41.867176 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.1
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4