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

• ChemBase编号: 423020
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(nc2c(n1CC)cccc2)CN1[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: CCn1c(CN2C[C@H]3CC[C@@H]2CN(C3)C(=O)c2ccncc2)nc2c1cccc2
• InChI: InChI=1S/C23H27N5O/c1-2-28-21-6-4-3-5-20(21)25-22(28)16-26-13-17-7-8-19(26)15-27(14-17)23(29)18-9-11-24-12-10-18/h3-6,9-12,17,19H,2,7-8,13-16H2,1H3/t17-,19-/m1/s1
• InChIKey: CIGYEASEFWNNEC-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-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: 1-ethyl-2-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,3-benzodiazole
• 别名: 1-ethyl-2-{[(1R*,5R*)-3-isonicotinoyl-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): 0.6963578
• LogD (pH = 7.4): 2.009215
• Log P: 2.1351533
• 摩尔折射率: 113.1398 cm^3
• 极化性: 44.587795 Å^3
• 极化表面积: 54.26 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: 2.5
• LOG S: -4.17
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4