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

• ChemBase编号: 183576
• 分子式: C19H20N2O6
• 平均质量: 372.3719
• 单一同位素质量: 372.13213637
• SMILES: [C@]12(C(=C(OC(=C1C(=O)OCC)C)N)C(=O)OCC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)C1=C(C)OC(=C([C@@]21C(=O)Nc1c2cccc1)C(=O)OCC)N
• InChI: InChI=1S/C19H20N2O6/c1-4-25-16(22)13-10(3)27-15(20)14(17(23)26-5-2)19(13)11-8-6-7-9-12(11)21-18(19)24/h6-9H,4-5,20H2,1-3H3,(H,21,24)/t19-/m1/s1
• InChIKey: CTELBAYGABVRDK-LJQANCHMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239486
• PubChem CID: 1115113

理论计算性质

• Acid pKa: 12.773273
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4268829
• LogD (pH = 7.4): 1.4278963
• Log P: 1.427911
• 摩尔折射率: 108.1848 cm^3
• 极化性: 36.957767 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