2,2-dimethyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}oxan-4-amine

• ChemBase编号: 620892
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: c1(nc2c(cc1CNC1CC(OCC1)(C)C)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: CC1(C)OCCC(C1)NCc1cc2cc3CCCc3cc2nc1N1CCOCC1
• InChI: InChI=1S/C24H33N3O2/c1-24(2)15-21(6-9-29-24)25-16-20-13-19-12-17-4-3-5-18(17)14-22(19)26-23(20)27-7-10-28-11-8-27/h12-14,21,25H,3-11,15-16H2,1-2H3
• InChIKey: KFIMFTRXKLNEAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}oxan-4-amine
• IUPAC传统名: 2,2-dimethyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}oxan-4-amine
• 别名: (2,2-dimethyltetrahydro-2H-pyran-4-yl){[2-(4-morpholinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66189736
• LogD (pH = 7.4): 1.8901705
• Log P: 3.8392735
• 摩尔折射率: 117.4576 cm^3
• 极化性: 46.28194 Å^3
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.9
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 4