2-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoline

• ChemBase编号: 840466
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: N1(c2nc3c(cc2)cccc3)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H25N3/c1-2-11-21-12-15-7-9-17(21)14-22(13-15)19-10-8-16-5-3-4-6-18(16)20-19/h3-6,8,10,15,17H,2,7,9,11-14H2,1H3/t15-,17-/m1/s1
• InChIKey: HOFNHRWIYSKADZ-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoline
• IUPAC传统名: 2-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoline
• 别名: 2-[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.68113387
• LogD (pH = 7.4): 1.9926537
• Log P: 4.129938
• 摩尔折射率: 91.8655 cm^3
• 极化性: 36.6493 Å^3
• 极化表面积: 19.37 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: 2
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.81
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3