1-{2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-oxoethyl}-1H-indole-3-carboxamide

• ChemBase ID: 822250
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(cn(c2c1cccc2)CC(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)C(=O)N
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C(=O)Cn1cc(c2c1cccc2)C(=O)N
• InChI: InChI=1S/C19H23N3O4/c20-19(26)14-9-21(15-4-2-1-3-13(14)15)10-18(25)22-7-11-5-16(23)17(24)6-12(11)8-22/h1-4,9,11-12,16-17,23-24H,5-8,10H2,(H2,20,26)/t11-,12+,16+,17-
• InChIKey: BTOGXXYUHPCERT-PRRDBKRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-oxoethyl}-1H-indole-3-carboxamide
• IUPAC Traditional name: 1-{2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-oxoethyl}indole-3-carboxamide
• Synonyms: 1-{2-[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-2-oxoethyl}-1H-indole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.83545
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6357508
• LogD (pH = 7.4): -0.6357507
• Log P: -0.6357506
• Molar Refractivity: 95.7348 cm^3
• Polarizability: 37.78649 Å^3
• Polar Surface Area: 108.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.41
• LOG S: -2.77
• Polar Surface Area: 108.79 Å^2
• Rotatable Bonds: 3