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

• ChemBase编号: 363131
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3c4c(nccc4)ccc3C)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C24H26N4O/c1-17-7-10-22-20(5-4-12-25-22)21(17)16-27-13-18-8-9-19(27)15-28(14-18)24(29)23-6-2-3-11-26-23/h2-7,10-12,18-19H,8-9,13-16H2,1H3/t18-,19-/m1/s1
• InChIKey: QKMIIDDYEXIJCI-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• IUPAC传统名: 6-methyl-5-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• 别名: 6-methyl-5-{[(1R*,5R*)-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21150318
• LogD (pH = 7.4): 1.9121479
• Log P: 3.252171
• 摩尔折射率: 113.8475 cm^3
• 极化性: 45.07102 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.79
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3