(1R)-6-hydroxy-7-methoxy-N,N,1-trimethyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 214899
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: N1(C(=O)N(C)C)[C@@H](c2c(cc(c(c2)OC)O)CC1)C
• Canonical SMILES: COc1cc2c(cc1O)CCN([C@@H]2C)C(=O)N(C)C
• InChI: InChI=1S/C14H20N2O3/c1-9-11-8-13(19-4)12(17)7-10(11)5-6-16(9)14(18)15(2)3/h7-9,17H,5-6H2,1-4H3/t9-/m1/s1
• InChIKey: GFZHRLSDXPLDOY-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-6-hydroxy-7-methoxy-N,N,1-trimethyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: (1R)-6-hydroxy-7-methoxy-N,N,1-trimethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

登记号

• PubChem SID: 164270809
• PubChem CID: 7097072

理论计算性质

• Acid pKa: 9.847811
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.250551
• LogD (pH = 7.4): 1.2490348
• Log P: 1.2505704
• 摩尔折射率: 73.5145 cm^3
• 极化性: 27.965305 Å^3
• 极化表面积: 53.01 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: Rare Derivatives of Natural Compounds