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

• ChemBase编号: 574327
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(nc2c(n1C)cccc2)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H28N4O/c1-21-18-6-4-3-5-17(18)20-19(21)14-22-11-15-7-8-16(13-22)23(12-15)9-10-24-2/h3-6,15-16H,7-14H2,1-2H3/t15-,16+/m0/s1
• InChIKey: VTAYJBQEQVDGRM-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.412376
• LogD (pH = 7.4): 0.23214754
• Log P: 1.8679734
• 摩尔折射率: 96.6499 cm^3
• 极化性: 38.977634 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.66
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5