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

• ChemBase编号: 183255
• 分子式: C25H24N2O7
• 平均质量: 464.46726
• 单一同位素质量: 464.15835112
• SMILES: [C@@]12(C(=C(OC(=C1C(=O)OCc1ccccc1)C)N)C(=O)OCCOC)C(=O)Nc1c2cccc1
• Canonical SMILES: COCCOC(=O)C1=C(N)OC(=C([C@@]21C(=O)Nc1c2cccc1)C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C25H24N2O7/c1-15-19(22(28)33-14-16-8-4-3-5-9-16)25(17-10-6-7-11-18(17)27-24(25)30)20(21(26)34-15)23(29)32-13-12-31-2/h3-11H,12-14,26H2,1-2H3,(H,27,30)/t25-/m0/s1
• InChIKey: BRRVYUJUMXRSLS-VWLOTQADSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239165
• PubChem CID: 2258130

理论计算性质

• Acid pKa: 12.773273
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.390766
• LogD (pH = 7.4): 2.391778
• Log P: 2.3917928
• 摩尔折射率: 134.3437 cm^3
• 极化性: 47.212524 Å^3
• 极化表面积: 126.18 Å^2
• 可自由旋转的化学键: 9
• 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