3-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase ID: 816973
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: N1(C(=O)C2NC(=O)c3c(C2)cccc3)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C16H19N3O2/c20-15-13-4-2-1-3-10(13)5-14(18-15)16(21)19-8-11-6-17-7-12(11)9-19/h1-4,11-12,14,17H,5-9H2,(H,18,20)/t11-,12+,14?
• InChIKey: LCSHUYQINPLKFE-ONXXMXGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 3-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 3-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-ylcarbonyl]-3,4-dihydroisoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.792785
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.63282
• LogD (pH = 7.4): -3.521155
• Log P: -0.3924252
• Molar Refractivity: 79.103 cm^3
• Polarizability: 30.288975 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.42
• LOG S: -2.23
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1