2-methoxyethyl (3S)-3'-acetyl-6'-amino-5-bromo-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-5'-carboxylate

• ChemBase编号: 180947
• 分子式: C19H19BrN2O6
• 平均质量: 451.26796
• 单一同位素质量: 450.04264834
• SMILES: [C@@]12(C(=C(OC(=C1C(=O)C)C)N)C(=O)OCCOC)C(=O)Nc1c2cc(cc1)Br
• Canonical SMILES: COCCOC(=O)C1=C(N)OC(=C([C@@]21C(=O)Nc1c2cc(Br)cc1)C(=O)C)C
• InChI: InChI=1S/C19H19BrN2O6/c1-9(23)14-10(2)28-16(21)15(17(24)27-7-6-26-3)19(14)12-8-11(20)4-5-13(12)22-18(19)25/h4-5,8H,6-7,21H2,1-3H3,(H,22,25)/t19-/m0/s1
• InChIKey: WQRVTIXIHKHZQV-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl (3S)-3'-acetyl-6'-amino-5-bromo-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-5'-carboxylate
• IUPAC传统名: 2-methoxyethyl (3S)-3'-acetyl-6'-amino-5-bromo-2'-methyl-2-oxo-1H-spiro[indole-3,4'-pyran]-5'-carboxylate

登记号

• PubChem SID: 164236857
• PubChem CID: 2062126

理论计算性质

• Acid pKa: 12.73153
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3858119
• LogD (pH = 7.4): 1.3864601
• Log P: 1.3864703
• 摩尔折射率: 116.1359 cm^3
• 极化性: 39.859127 Å^3
• 极化表面积: 116.95 Å^2
• 可自由旋转的化学键: 6
• 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