(3aR,6aR)-N,2-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 642868
• Molecular Formular: C17H25N3OS
• Molecular Mass: 319.4649
• Monoisotopic Mass: 319.17183344
• SMILES: [C@@]12(C(=O)N(Cc3cc(SC)ccc3)C)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)[C@]12CNC[C@@H]2CN(C1)C)C
• InChI: InChI=1S/C17H25N3OS/c1-19-10-14-8-18-11-17(14,12-19)16(21)20(2)9-13-5-4-6-15(7-13)22-3/h4-7,14,18H,8-12H2,1-3H3/t14-,17-/m1/s1
• InChIKey: PIHNKWRRZLDQKD-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-N,2-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-N,2-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-N,2-dimethyl-N-[3-(methylthio)benzyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.5862584
• LogD (pH = 7.4): -2.5544078
• Log P: 1.0570884
• Molar Refractivity: 93.3501 cm^3
• Polarizability: 36.432884 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.61
• LOG S: -2.9
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4