{5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase编号: 585633
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)CO)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C21H28N4O3/c26-13-20-22-18-4-2-15(9-19(18)23-20)21(27)25-11-14-1-3-17(25)12-24(10-14)16-5-7-28-8-6-16/h2,4,9,14,16-17,26H,1,3,5-8,10-13H2,(H,22,23)/t14-,17+/m0/s1
• InChIKey: OPLKTKJFVJYRDE-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: {5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC传统名: {5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• 别名: (5-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-benzimidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 10.701755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0065076
• LogD (pH = 7.4): -1.4423437
• Log P: 0.122488596
• 摩尔折射率: 106.3302 cm^3
• 极化性: 42.06834 Å^3
• 极化表面积: 81.69 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: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.24
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 3