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 ID: 205010
• Molecular Formular: C20H20N2O7
• Molecular Mass: 400.382
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: methyl (3S)-3'-acetyl-6'-amino-1-(2-methoxy-2-oxoethyl)-2'-methyl-2-oxospiro[indole-3,4'-pyran]-5'-carboxylate

Database IDs

• PubChem SID: 164260920
• PubChem CID: 7091786

CALCULATED PROPERTIES

• Acid pKa: 19.097284
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.15197599
• LogD (pH = 7.4): 0.15262832
• Log P: 0.15263665
• Molar Refractivity: 111.4392 cm^3
• Polarizability: 38.91207 Å^3
• Polar Surface Area: 125.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds