(3aS,6aS)-1-methyl-5-[(5-phenylthiophen-2-yl)methyl]-octahydropyrrolo[3,4-b]pyrrole

• ChemBase ID: 834574
• Molecular Formular: C18H22N2S
• Molecular Mass: 298.44568
• Monoisotopic Mass: 298.15036971
• SMILES: N1(C[C@H]2[C@H](N(CC2)C)C1)Cc1sc(cc1)c1ccccc1
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C18H22N2S/c1-19-10-9-15-11-20(13-17(15)19)12-16-7-8-18(21-16)14-5-3-2-4-6-14/h2-8,15,17H,9-13H2,1H3/t15-,17+/m0/s1
• InChIKey: PNHQPSMIEYQPIR-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-methyl-5-[(5-phenylthiophen-2-yl)methyl]-octahydropyrrolo[3,4-b]pyrrole
• IUPAC Traditional name: (3aS,6aS)-1-methyl-5-[(5-phenylthiophen-2-yl)methyl]-hexahydropyrrolo[3,4-b]pyrrole
• Synonyms: (3aS*,6aS*)-1-methyl-5-[(5-phenyl-2-thienyl)methyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.2080587
• LogD (pH = 7.4): 1.1237619
• Log P: 3.4440925
• Molar Refractivity: 89.6814 cm^3
• Polarizability: 36.330795 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.98
• LOG S: -2.91
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3