7-methyl-3-{[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}-2-(morpholin-4-yl)quinoline

• ChemBase编号: 375428
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N1CCOCC1)CN1[C@@H]2CN(CC[C@H]1CC2)C
• Canonical SMILES: CN1CC[C@@H]2N([C@H](C1)CC2)Cc1cc2ccc(cc2nc1N1CCOCC1)C
• InChI: InChI=1S/C23H32N4O/c1-17-3-4-18-14-19(15-27-20-5-6-21(27)16-25(2)8-7-20)23(24-22(18)13-17)26-9-11-28-12-10-26/h3-4,13-14,20-21H,5-12,15-16H2,1-2H3/t20-,21+/m1/s1
• InChIKey: CQXAHKAXHNTLOU-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}-2-(morpholin-4-yl)quinoline
• IUPAC传统名: 7-methyl-3-{[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}-2-(morpholin-4-yl)quinoline
• 别名: 7-methyl-3-{[(1S*,6R*)-3-methyl-3,9-diazabicyclo[4.2.1]non-9-yl]methyl}-2-morpholin-4-ylquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2623787
• LogD (pH = 7.4): 1.08039
• Log P: 3.5021305
• 摩尔折射率: 115.1767 cm^3
• 极化性: 45.376408 Å^3
• 极化表面积: 31.84 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: 0.98
• LOG S: -1.8
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 3