2-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 844391
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(Cc3nc4c([nH]3)cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N5O/c27-21(16-4-3-9-22-10-16)26-12-15-7-8-17(13-26)25(11-15)14-20-23-18-5-1-2-6-19(18)24-20/h1-6,9-10,15,17H,7-8,11-14H2,(H,23,24)/t15-,17-/m1/s1
• InChIKey: RXKJLIONDKBQLD-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-1,3-benzodiazole
• 别名: 2-{[(1R*,5R*)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.480154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36968654
• LogD (pH = 7.4): 1.482232
• Log P: 1.5546693
• 摩尔折射率: 103.4945 cm^3
• 极化性: 40.98174 Å^3
• 极化表面积: 65.12 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: 1.52
• LOG S: -3.13
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3