(3ar,6ar)-N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 479485
• Molecular Formular: C17H19FN4OS
• Molecular Mass: 346.4223632
• Monoisotopic Mass: 346.12636047
• SMILES: [C@]12(C(=O)NCc3nc(cs3)c3ccc(cc3)F)[C@@H](CNC2)CNC1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)NCc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C17H19FN4OS/c18-13-3-1-11(2-4-13)14-8-24-15(22-14)7-21-16(23)17-9-19-5-12(17)6-20-10-17/h1-4,8,12,19-20H,5-7,9-10H2,(H,21,23)/t12-,17-
• InChIKey: IQYXIGVMJZUXTR-QASKLWRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.778663
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.3345265
• LogD (pH = 7.4): -3.496455
• Log P: 0.72988415
• Molar Refractivity: 89.9158 cm^3
• Polarizability: 36.244854 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.1
• LOG S: -3.52
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 4