(3S)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 119860
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: N1[C@H](C(=O)NC)Cc2c(cc(c(c2)OC)OC)C1
• Canonical SMILES: CNC(=O)[C@H]1NCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C13H18N2O3/c1-14-13(16)10-4-8-5-11(17-2)12(18-3)6-9(8)7-15-10/h5-6,10,15H,4,7H2,1-3H3,(H,14,16)/t10-/m0/s1
• InChIKey: QPICREIKPLHRKG-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (3S)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• 别名: (S)-6,7-dimethoxy-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

登记号

• PubChem SID: 162107947
• PubChem CID: 42506781

理论计算性质

• Acid pKa: 15.211793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7484026
• LogD (pH = 7.4): -0.07493449
• Log P: 0.36281368
• 摩尔折射率: 68.0908 cm^3
• 极化性: 26.58165 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 3
• 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