3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1-tert-butyl-1H-pyrrole

• ChemBase ID: 352486
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)CCN3C)cn(cc1)C(C)(C)C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C16H25N3O/c1-16(2,3)19-8-6-13(10-19)15(20)18-9-12-5-7-17(4)14(12)11-18/h6,8,10,12,14H,5,7,9,11H2,1-4H3/t12-,14+/m0/s1
• InChIKey: QSDDNEJWOSXYSS-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1-tert-butyl-1H-pyrrole
• IUPAC Traditional name: 3-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-1-tert-butylpyrrole
• Synonyms: (3aS,6aS)-5-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-1-methyloctahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2847776
• LogD (pH = 7.4): 0.4641541
• Log P: 1.6013951
• Molar Refractivity: 81.6614 cm^3
• Polarizability: 31.115086 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 0.67
• LOG S: -1.78
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 2