(3aR,5S,6S,7aS)-2-(1H-indole-6-carbonyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 762480
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C17H20N2O3/c20-15-6-12-8-19(9-13(12)7-16(15)21)17(22)11-2-1-10-3-4-18-14(10)5-11/h1-5,12-13,15-16,18,20-21H,6-9H2/t12-,13+,15-,16-/m0/s1
• InChIKey: GMFSADMCGQGJRC-XRGAULLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-(1H-indole-6-carbonyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-(1H-indole-6-carbonyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-(1H-indol-6-ylcarbonyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.868115
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.4695325
• LogD (pH = 7.4): 0.4695325
• Log P: 0.46953264
• Molar Refractivity: 82.9313 cm^3
• Polarizability: 32.876698 Å^3
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.55
• LOG S: -2.23
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 1