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

• ChemBase编号: 192354
• 分子式: C19H19BrN2O7
• 平均质量: 467.26736
• 单一同位素质量: 466.03756296
• SMILES: C12(C(=C(OC(=C1C(=O)OCCOC)C)N)C(=O)OC)C(=O)Nc1c2cc(cc1)Br
• Canonical SMILES: COCCOC(=O)C1=C(C)OC(=C(C21C(=O)Nc1c2cc(Br)cc1)C(=O)OC)N
• InChI: InChI=1S/C19H19BrN2O7/c1-9-13(17(24)28-7-6-26-2)19(14(15(21)29-9)16(23)27-3)11-8-10(20)4-5-12(11)22-18(19)25/h4-5,8H,6-7,21H2,1-3H3,(H,22,25)
• InChIKey: ZMRIDJVDTHSNPJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248264
• PubChem CID: 3585570

理论计算性质

• Acid pKa: 12.727655
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4350415
• LogD (pH = 7.4): 1.4360572
• Log P: 1.4360722
• 摩尔折射率: 117.3539 cm^3
• 极化性: 40.623154 Å^3
• 极化表面积: 126.18 Å^2
• 可自由旋转的化学键: 7
• 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