2-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 724981
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(Cc3nc4c([nH]3)cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N5O/c27-21(16-7-9-22-10-8-16)26-12-15-5-6-17(13-26)25(11-15)14-20-23-18-3-1-2-4-19(18)24-20/h1-4,7-10,15,17H,5-6,11-14H2,(H,23,24)/t15-,17-/m1/s1
• InChIKey: XKEYJOXMBHXJQV-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-1,3-benzodiazole
• 别名: 2-{[(1R*,5R*)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.480155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34924933
• LogD (pH = 7.4): 1.4786584
• Log P: 1.5546693
• 摩尔折射率: 103.4945 cm^3
• 极化性: 40.9811 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: 1.42
• LOG S: -3.05
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3