(3aS,6aS)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(thiophene-3-carbonyl)-octahydropyrrolo[2,3-c]pyrrole

• ChemBase ID: 560412
• Molecular Formular: C19H21FN2O2S
• Molecular Mass: 360.4456432
• Monoisotopic Mass: 360.13077714
• SMILES: N1(C(=O)c2cscc2)C[C@H]2N(Cc3c(ccc(c3)OC)F)CC[C@H]2C1
• Canonical SMILES: COc1ccc(c(c1)CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1cscc1)F
• InChI: InChI=1S/C19H21FN2O2S/c1-24-16-2-3-17(20)15(8-16)10-21-6-4-13-9-22(11-18(13)21)19(23)14-5-7-25-12-14/h2-3,5,7-8,12-13,18H,4,6,9-11H2,1H3/t13-,18+/m0/s1
• InChIKey: XGKNORMLZYAONU-SCLBCKFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(thiophene-3-carbonyl)-octahydropyrrolo[2,3-c]pyrrole
• IUPAC Traditional name: (3aS,6aS)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(thiophene-3-carbonyl)-hexahydropyrrolo[2,3-c]pyrrole
• Synonyms: (3aS,6aS)-1-(2-fluoro-5-methoxybenzyl)-5-(3-thienylcarbonyl)octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0867158
• LogD (pH = 7.4): 2.5425124
• Log P: 2.7338212
• Molar Refractivity: 96.5983 cm^3
• Polarizability: 36.58553 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.1
• LOG S: -3.62
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4