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

• ChemBase编号: 181716
• 分子式: C20H22N2O6
• 平均质量: 386.39848
• 单一同位素质量: 386.14778643
• SMILES: [C@@]12(C(=C(OC(=C1C(=O)OCC)CCC)N)C(=O)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)C1=C(CCC)OC(=C([C@]21C(=O)Nc1c2cccc1)C(=O)OC)N
• InChI: InChI=1S/C20H22N2O6/c1-4-8-13-14(18(24)27-5-2)20(15(16(21)28-13)17(23)26-3)11-9-6-7-10-12(11)22-19(20)25/h6-7,9-10H,4-5,8,21H2,1-3H3,(H,22,25)/t20-/m0/s1
• InChIKey: PVLNDSRCHYMNSH-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237626
• PubChem CID: 1115068

理论计算性质

• Acid pKa: 12.773266
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0371761
• LogD (pH = 7.4): 2.0381796
• Log P: 2.0381942
• 摩尔折射率: 112.5612 cm^3
• 极化性: 38.788357 Å^3
• 极化表面积: 116.95 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: Rare Derivatives of Natural Compounds