2-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 388289
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: n1c([nH]c2c1cccc2)CN1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@@H]2CCN(C[C@H]1CC2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H22N4/c1-19-12-6-7-13(19)10-20(9-8-12)11-16-17-14-4-2-3-5-15(14)18-16/h2-5,12-13H,6-11H2,1H3,(H,17,18)/t12-,13+/m0/s1
• InChIKey: GDIVNDVYPAQFNN-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}-1H-1,3-benzodiazole
• 别名: 2-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.485409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7732805
• LogD (pH = 7.4): -0.4233766
• Log P: 1.5846763
• 摩尔折射率: 80.6351 cm^3
• 极化性: 32.86672 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.0
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 2