2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-1-methyl-5-phenyl-1H-pyrrole

• ChemBase ID: 832212
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C18H21N3O/c1-20-16(13-5-3-2-4-6-13)7-8-17(20)18(22)21-11-14-9-19-10-15(14)12-21/h2-8,14-15,19H,9-12H2,1H3/t14-,15+
• InChIKey: SNFSUTRQEQUJBK-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-1-methyl-5-phenyl-1H-pyrrole
• IUPAC Traditional name: 2-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-1-methyl-5-phenylpyrrole
• Synonyms: (3aR*,6aS*)-2-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]octahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9885937
• LogD (pH = 7.4): -1.8769271
• Log P: 1.251801
• Molar Refractivity: 87.7913 cm^3
• Polarizability: 34.71846 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.53
• LOG S: -1.81
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 2