(1S)-2-(5-fluoro-1H-indole-2-carbonyl)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 212607
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: N1(C(=O)c2[nH]c3c(c2)cc(cc3)F)[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)C(=O)c1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C21H21FN2O3/c1-12-16-11-20(27-3)19(26-2)10-13(16)6-7-24(12)21(25)18-9-14-8-15(22)4-5-17(14)23-18/h4-5,8-12,23H,6-7H2,1-3H3/t12-/m0/s1
• InChIKey: AJPPDIXNJVFFKZ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-2-(5-fluoro-1H-indole-2-carbonyl)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: (1S)-2-(5-fluoro-1H-indole-2-carbonyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline

登记号

• PubChem SID: 164268517
• PubChem CID: 7095011

理论计算性质

• Acid pKa: 12.388358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2982972
• LogD (pH = 7.4): 3.2982936
• Log P: 3.2982974
• 摩尔折射率: 101.3776 cm^3
• 极化性: 39.283646 Å^3
• 极化表面积: 54.56 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: Rare Derivatives of Natural Compounds