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

• ChemBase编号: 183558
• 分子式: C20H21F3N2O3
• 平均质量: 394.3875496
• 单一同位素质量: 394.1504272
• SMILES: N1(C(=O)Nc2cc(C(F)(F)F)ccc2)[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2CCN([C@H](c2cc1OC)C)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N2O3/c1-12-16-11-18(28-3)17(27-2)9-13(16)7-8-25(12)19(26)24-15-6-4-5-14(10-15)20(21,22)23/h4-6,9-12H,7-8H2,1-3H3,(H,24,26)/t12-/m0/s1
• InChIKey: JVFHOAITDFPJNK-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-6,7-dimethoxy-1-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: (1S)-6,7-dimethoxy-1-methyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

登记号

• PubChem SID: 164239468
• PubChem CID: 6976480

理论计算性质

• Acid pKa: 13.118201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0682054
• LogD (pH = 7.4): 4.0682044
• Log P: 4.0682054
• 摩尔折射率: 100.6322 cm^3
• 极化性: 36.849995 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 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