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

• ChemBase编号: 659790
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C20H22N6O/c1-13-23-17-5-3-15(8-18(17)24-13)20(27)26-11-14-2-4-16(26)12-25(10-14)19-9-21-6-7-22-19/h3,5-9,14,16H,2,4,10-12H2,1H3,(H,23,24)/t14-,16+/m0/s1
• InChIKey: CLVOVXHRZWXIMM-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.16

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.20155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.867322
• LogD (pH = 7.4): 1.1428808
• Log P: 1.1479998
• 摩尔折射率: 102.6507 cm^3
• 极化性: 39.61359 Å^3
• 极化表面积: 78.01 Å^2