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

• ChemBase编号: 519872
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(nc2c(n1C)cccc2)CN1[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H24N6O/c1-25-19-5-3-2-4-17(19)24-20(25)14-26-11-15-6-7-16(26)13-27(12-15)21(28)18-10-22-8-9-23-18/h2-5,8-10,15-16H,6-7,11-14H2,1H3/t15-,16-/m1/s1
• InChIKey: UWRSTIMVLQEDTB-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2963619
• LogD (pH = 7.4): 0.8637094
• Log P: 0.94652325
• 摩尔折射率: 105.8623 cm^3
• 极化性: 41.846947 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.36
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3