2-methyl-5-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 490599
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C21H22N6O2/c1-13-24-17-5-3-15(8-18(17)25-13)20(28)27-11-14-2-4-16(27)12-26(10-14)21(29)19-9-22-6-7-23-19/h3,5-9,14,16H,2,4,10-12H2,1H3,(H,24,25)/t14-,16+/m0/s1
• InChIKey: PWERWCYALGOHGD-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.201549
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15122743
• LogD (pH = 7.4): 0.1242235
• Log P: 0.12934113
• 摩尔折射率: 106.4084 cm^3
• 极化性: 41.32421 Å^3
• 极化表面积: 95.08 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: 5
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.54
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 2