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

• ChemBase ID: 539644
• Molecular Formular: C18H22N2S
• Molecular Mass: 298.44568
• Monoisotopic Mass: 298.15036971
• SMILES: N1(C[C@H]2[C@@H](C1)CN(C2)C)Cc1sc(cc1)c1ccccc1
• Canonical SMILES: CN1C[C@@H]2[C@H](C1)CN(C2)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C18H22N2S/c1-19-9-15-11-20(12-16(15)10-19)13-17-7-8-18(21-17)14-5-3-2-4-6-14/h2-8,15-16H,9-13H2,1H3/t15-,16+
• InChIKey: HNYIYOGFARSVTC-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.5197604
• LogD (pH = 7.4): -0.11370306
• Log P: 3.0442784
• Molar Refractivity: 90.0204 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: 3.29
• LOG S: -3.18
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3