(2R,4S)-1-acetyl-2,6-dimethyl-1,2,3,4-tetrahydroquinolin-4-yl acetate

• ChemBase编号: 182674
• 分子式: C15H19NO3
• 平均质量: 261.31626
• 单一同位素质量: 261.13649347
• SMILES: N1(c2c([C@H](C[C@H]1C)OC(=O)C)cc(cc2)C)C(=O)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@@H](C)N(c2c1cc(C)cc2)C(=O)C
• InChI: InChI=1S/C15H19NO3/c1-9-5-6-14-13(7-9)15(19-12(4)18)8-10(2)16(14)11(3)17/h5-7,10,15H,8H2,1-4H3/t10-,15+/m1/s1
• InChIKey: SEBTXIAKERFDKP-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-acetyl-2,6-dimethyl-1,2,3,4-tetrahydroquinolin-4-yl acetate
• IUPAC传统名: (2R,4S)-1-acetyl-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl acetate

登记号

• PubChem SID: 164238584
• PubChem CID: 6545964

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6269962
• LogD (pH = 7.4): 1.6269962
• Log P: 1.6269962
• 摩尔折射率: 72.0309 cm^3
• 极化性: 28.054502 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds