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

• ChemBase编号: 743847
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)Cc3nc4c([nH]3)cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23N5O2/c28-21(10-20-24-18-5-1-2-6-19(18)25-20)27-13-15-7-8-17(27)14-26(12-15)22(29)16-4-3-9-23-11-16/h1-6,9,11,15,17H,7-8,10,12-14H2,(H,24,25)/t15-,17+/m0/s1
• InChIKey: WQRFWVSOHQGJPC-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-2-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(1H-1,3-benzodiazol-2-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 2-{2-oxo-2-[(1S*,5R*)-3-(pyridin-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.625198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0247362
• LogD (pH = 7.4): 1.1931374
• Log P: 1.1958088
• 摩尔折射率: 108.0252 cm^3
• 极化性: 42.495266 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.69
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3