5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 331762
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-16-24-21-10-8-19(11-22(21)25-16)23(28)27-14-18-7-9-20(15-27)26(13-18)12-17-5-3-2-4-6-17/h2-6,8,10-11,18,20H,7,9,12-15H2,1H3,(H,24,25)/t18-,20-/m1/s1
• InChIKey: SBDUPFSZGIEWFX-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-1,3-benzodiazole
• 别名: 5-{[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.203312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18544449
• LogD (pH = 7.4): 1.8256934
• Log P: 2.82224
• 摩尔折射率: 110.7651 cm^3
• 极化性: 43.6643 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.62
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3