3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine

• ChemBase ID: 834862
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: N1(C(=O)c2c(nc3c(c2)CCC3)OC)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C16H21N3O2/c1-21-15-12(7-10-3-2-4-13(10)18-15)16(20)19-6-5-11-8-17-9-14(11)19/h7,11,14,17H,2-6,8-9H2,1H3/t11-,14+/m0/s1
• InChIKey: QHTUTXBIXXBLFV-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine
• IUPAC Traditional name: 3-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine
• Synonyms: 3-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylcarbonyl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.273007
• LogD (pH = 7.4): -1.8867557
• Log P: 0.9615427
• Molar Refractivity: 79.9828 cm^3
• Polarizability: 30.5575 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -2.08
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2