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

• ChemBase编号: 634328
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(nc2c(n1C)cccc2)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Cn1c(CN2C[C@H]3CC[C@@H]2CN(C3)Cc2cccnc2)nc2c1cccc2
• InChI: InChI=1S/C22H27N5/c1-25-21-7-3-2-6-20(21)24-22(25)16-27-14-18-8-9-19(27)15-26(13-18)12-17-5-4-10-23-11-17/h2-7,10-11,18-19H,8-9,12-16H2,1H3/t18-,19+/m0/s1
• InChIKey: GXFAVUNXRHYOET-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36312392
• LogD (pH = 7.4): 1.5596706
• Log P: 2.4217496
• 摩尔折射率: 108.0621 cm^3
• 极化性: 43.32594 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -1.82
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4