(3aR,6aR)-2-benzyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 701902
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccccc1)CNC2)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1CCNC(=O)[C@]12CNC[C@@H]2CN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H27N5O2/c25-17(21-6-8-24-9-7-22-18(24)26)19-13-20-10-16(19)12-23(14-19)11-15-4-2-1-3-5-15/h1-5,16,20H,6-14H2,(H,21,25)(H,22,26)/t16-,19-/m1/s1
• InChIKey: LHMWNLUMGUAPAE-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-benzyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-benzyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-benzyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.949676
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.5327682
• LogD (pH = 7.4): -4.4957376
• Log P: -0.83066034
• Molar Refractivity: 99.5892 cm^3
• Polarizability: 38.69175 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.2
• LOG S: -3.29
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 6