(3aR,5R,6S,7aS)-2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 430195
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)C[C@@H]([C@@H](C3)O)O)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C18H24N2O4/c1-24-17-13(5-10-3-2-4-14(10)19-17)18(23)20-8-11-6-15(21)16(22)7-12(11)9-20/h5,11-12,15-16,21-22H,2-4,6-9H2,1H3/t11-,12+,15+,16-
• InChIKey: ZUCFZTAQOXLYQS-CRJCFHLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.47095385
• LogD (pH = 7.4): 0.47147915
• Log P: 0.471486
• Molar Refractivity: 88.922 cm^3
• Polarizability: 33.995346 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.44
• LOG S: -2.0
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 2