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

• ChemBase编号: 205010
• 分子式: C20H20N2O7
• 平均质量: 400.382
• 单一同位素质量: 400.12705099
• SMILES: [C@]12(C(=O)N(c3c2cccc3)CC(=O)OC)C(=C(OC(=C1C(=O)C)C)N)C(=O)OC
• Canonical SMILES: COC(=O)CN1c2ccccc2[C@]2(C1=O)C(=C(C)OC(=C2C(=O)OC)N)C(=O)C
• InChI: InChI=1S/C20H20N2O7/c1-10(23)15-11(2)29-17(21)16(18(25)28-4)20(15)12-7-5-6-8-13(12)22(19(20)26)9-14(24)27-3/h5-8H,9,21H2,1-4H3/t20-/m0/s1
• InChIKey: SAMDDEPSDSGZTQ-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260920
• PubChem CID: 7091786

理论计算性质

• Acid pKa: 19.097284
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.15197599
• LogD (pH = 7.4): 0.15262832
• Log P: 0.15263665
• 摩尔折射率: 111.4392 cm^3
• 极化性: 38.91207 Å^3
• 极化表面积: 125.23 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