1-[(4aS,9bR)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl]-2,2,2-trifluoroethan-1-one

• ChemBase编号: 181270
• 分子式: C15H17F3N2O
• 平均质量: 298.3034896
• 单一同位素质量: 298.12929783
• SMILES: N1([C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)C(F)(F)F
• Canonical SMILES: CN1CC[C@H]2[C@@H](C1)c1cc(C)ccc1N2C(=O)C(F)(F)F
• InChI: InChI=1S/C15H17F3N2O/c1-9-3-4-12-10(7-9)11-8-19(2)6-5-13(11)20(12)14(21)15(16,17)18/h3-4,7,11,13H,5-6,8H2,1-2H3/t11-,13-/m0/s1
• InChIKey: BUKDWQICSAAFJH-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,9bR)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl]-2,2,2-trifluoroethan-1-one
• IUPAC传统名: 1-[(4aS,9bR)-2,8-dimethyl-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indol-5-yl]-2,2,2-trifluoroethanone

登记号

• PubChem SID: 164237180
• PubChem CID: 1377799

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.30406848
• LogD (pH = 7.4): 1.4690043
• Log P: 2.3874602
• 摩尔折射率: 73.9928 cm^3
• 极化性: 27.344164 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds