3-(1H-1,3-benzodiazol-2-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 326093
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: N1([C@H]2CN(c3nccnc3)C[C@@H](C1)CC2)C(=O)CCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N6O/c28-21(8-7-19-24-17-3-1-2-4-18(17)25-19)27-13-15-5-6-16(27)14-26(12-15)20-11-22-9-10-23-20/h1-4,9-11,15-16H,5-8,12-14H2,(H,24,25)/t15-,16+/m0/s1
• InChIKey: ICSJBCJZAHEVIY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: 2-{3-oxo-3-[(1S*,5R*)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.824257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0814755
• LogD (pH = 7.4): 1.3112767
• Log P: 1.3152796
• 摩尔折射率: 106.2878 cm^3
• 极化性: 41.750248 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 1.9
• LOG S: -3.57
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4