methyl (3aS,6aS)-2-acetyl-5-[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate

• ChemBase ID: 379481
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: [C@@]12([C@H](CN(C(=O)C(=O)c3n(ccc3)C)C1)CN(C2)C(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@]12CN(C[C@H]2CN(C1)C(=O)C(=O)c1cccn1C)C(=O)C
• InChI: InChI=1S/C17H21N3O5/c1-11(21)19-7-12-8-20(10-17(12,9-19)16(24)25-3)15(23)14(22)13-5-4-6-18(13)2/h4-6,12H,7-10H2,1-3H3/t12-,17-/m0/s1
• InChIKey: MXISIDKWGMFEBR-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3aS,6aS)-2-acetyl-5-[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
• IUPAC Traditional name: methyl (3aS,6aS)-2-acetyl-5-[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
• Synonyms: methyl (3aS*,6aS*)-2-acetyl-5-[(1-methyl-1H-pyrrol-2-yl)(oxo)acetyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0158863
• LogD (pH = 7.4): -1.0158862
• Log P: -1.0158862
• Molar Refractivity: 88.1142 cm^3
• Polarizability: 33.79699 Å^3
• Polar Surface Area: 88.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.94
• LOG S: -2.54
• Polar Surface Area: 88.92 Å^2
• Rotatable Bonds: 4