(3aR,6aR)-N-{3-[(4-chlorophenyl)sulfanyl]propyl}-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 660687
• Molecular Formular: C17H24ClN3OS
• Molecular Mass: 353.90996
• Monoisotopic Mass: 353.13286108
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCCSc1ccc(Cl)cc1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C17H24ClN3OS/c1-21-10-13-9-19-11-17(13,12-21)16(22)20-7-2-8-23-15-5-3-14(18)4-6-15/h3-6,13,19H,2,7-12H2,1H3,(H,20,22)/t13-,17-/m1/s1
• InChIKey: QHRZRDXGIXMEAK-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-N-{3-[(4-chlorophenyl)sulfanyl]propyl}-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-N-{3-[(4-chlorophenyl)sulfanyl]propyl}-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-N-{3-[(4-chlorophenyl)thio]propyl}-2-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.986329
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.159546
• LogD (pH = 7.4): -2.1293583
• Log P: 1.4708866
• Molar Refractivity: 97.6492 cm^3
• Polarizability: 38.294777 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.89
• LOG S: -4.25
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6