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

• ChemBase ID: 413718
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccccc1)CNC2)C(=O)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C1OCCCN1CCNC(=O)[C@]12CNC[C@@H]2CN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H28N4O3/c25-18(22-7-9-24-8-4-10-27-19(24)26)20-14-21-11-17(20)13-23(15-20)12-16-5-2-1-3-6-16/h1-3,5-6,17,21H,4,7-15H2,(H,22,25)/t17-,20-/m1/s1
• InChIKey: ZUVKEUGISMHNEW-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.600991
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.7436485
• LogD (pH = 7.4): -3.706634
• Log P: -0.041539986
• Molar Refractivity: 102.5048 cm^3
• Polarizability: 40.09295 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.62
• LOG S: -2.44
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6