(3ar,6ar)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 591168
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: [C@]12(C(=O)NCCc3nc(cs3)c3ccccc3)[C@@H](CNC2)CNC1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H22N4OS/c23-17(18-11-19-8-14(18)9-20-12-18)21-7-6-16-22-15(10-24-16)13-4-2-1-3-5-13/h1-5,10,14,19-20H,6-9,11-12H2,(H,21,23)/t14-,18-
• InChIKey: SWIWZLQVHHKOOT-PPUGGXLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3ar,6ar)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3ar,6ar)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: cis-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.510823
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.240251
• LogD (pH = 7.4): -3.402582
• Log P: 0.82419497
• Molar Refractivity: 94.3988 cm^3
• Polarizability: 38.429707 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.37
• LOG S: -3.72
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 5