2-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 357127
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1c([nH]c2c1cccc2)CN1C[C@H]2[C@H]([C@@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H21N3O/c1-20-16-11-6-7-12(16)9-19(8-11)10-15-17-13-4-2-3-5-14(13)18-15/h2-5,11-12,16H,6-10H2,1H3,(H,17,18)/t11-,12+,16+
• InChIKey: SWMZDKUIDFONML-ATCWAGBWSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-1H-1,3-benzodiazole
• 别名: 2-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• 极化性: 32.00138 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.480483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39368367
• LogD (pH = 7.4): 1.3009728
• Log P: 1.7301745
• 摩尔折射率: 78.3443 cm^3

Provided by Chembridge

• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.15