(3aS,6aS)-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-octahydropyrrolo[2,3-c]pyrrole-1-carboxamide

• ChemBase ID: 519043
• Molecular Formular: C18H23ClN4O3
• Molecular Mass: 378.85322
• Monoisotopic Mass: 378.1458683
• SMILES: N1(C(=O)Nc2cc(C(=O)N3CCOCC3)ccc2Cl)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)Nc1cc(ccc1Cl)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H23ClN4O3/c19-14-2-1-12(17(24)22-5-7-26-8-6-22)9-15(14)21-18(25)23-4-3-13-10-20-11-16(13)23/h1-2,9,13,16,20H,3-8,10-11H2,(H,21,25)/t13-,16+/m0/s1
• InChIKey: ZZIPYNSWAZYGMI-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-octahydropyrrolo[2,3-c]pyrrole-1-carboxamide
• IUPAC Traditional name: (3aS,6aS)-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
• Synonyms: (3aS*,6aS*)-N-[2-chloro-5-(morpholin-4-ylcarbonyl)phenyl]hexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.905624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6360908
• LogD (pH = 7.4): -2.2490985
• Log P: 0.43545046
• Molar Refractivity: 100.118 cm^3
• Polarizability: 37.742096 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.78
• LOG S: -2.61
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2