(1'R,2R,2'R)-1'-(3-methoxybenzoyl)-2'-phenyl-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione

• ChemBase ID: 202630
• Molecular Formular: C34H25NO4
• Molecular Mass: 511.5666
• Monoisotopic Mass: 511.17835829
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2ccccc2)C(=O)c2cc(OC)ccc2)c2c(C=C3)cccc2)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: COc1cccc(c1)C(=O)[C@@H]1N2c3ccccc3C=CC2[C@@]2([C@H]1c1ccccc1)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C34H25NO4/c1-39-24-14-9-13-23(20-24)31(36)30-29(22-11-3-2-4-12-22)34(32(37)25-15-6-7-16-26(25)33(34)38)28-19-18-21-10-5-8-17-27(21)35(28)30/h2-20,28-30H,1H3/t28?,29-,30+/m0/s1
• InChIKey: QPYBGAJHDQJFEI-YHCMTOLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2R,2'R)-1'-(3-methoxybenzoyl)-2'-phenyl-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione
• IUPAC Traditional name: (1'R,2R,2'R)-1'-(3-methoxybenzoyl)-2'-phenyl-2',3'a-dihydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione

Database IDs

• PubChem SID: 164258540
• PubChem CID: 16400267

CALCULATED PROPERTIES

• Acid pKa: 14.238087
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.3548727
• LogD (pH = 7.4): 6.354872
• Log P: 6.3548727
• Molar Refractivity: 151.1281 cm^3
• Polarizability: 57.153816 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds