2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-5-methoxy-1H-indole

• ChemBase ID: 711154
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: N1(C(=O)c2[nH]c3c(c2)cc(cc3)OC)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C17H21N3O2/c1-19-6-5-11-9-20(10-16(11)19)17(21)15-8-12-7-13(22-2)3-4-14(12)18-15/h3-4,7-8,11,16,18H,5-6,9-10H2,1-2H3/t11-,16+/m0/s1
• InChIKey: WYPLOCKYYDWAJM-MEDUHNTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-5-methoxy-1H-indole
• IUPAC Traditional name: 2-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-5-methoxy-1H-indole
• Synonyms: 5-methoxy-2-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.65488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7306252
• LogD (pH = 7.4): 0.02803693
• Log P: 1.1049671
• Molar Refractivity: 85.6275 cm^3
• Polarizability: 33.848747 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.08
• LOG S: -2.62
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 2