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

• ChemBase编号: 441149
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)Cc1nc2c(cc1)cccc2
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H27N3O/c1-24-11-10-23-13-16-6-9-19(23)15-22(12-16)14-18-8-7-17-4-2-3-5-20(17)21-18/h2-5,7-8,16,19H,6,9-15H2,1H3/t16-,19+/m0/s1
• InChIKey: KUTJFOWZNWXLGG-QFBILLFUSA-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}quinoline
• IUPAC传统名: 2-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}quinoline
• 别名: 2-{[(1S*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.73217446
• LogD (pH = 7.4): 0.8463467
• Log P: 2.5239995
• 摩尔折射率: 96.9148 cm^3
• 极化性: 39.547653 Å^3
• 极化表面积: 28.6 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: 1.7
• LOG S: -2.02
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5