(3aR,6aS)-2-{[2-chloro-5-methoxy-4-(propan-2-yloxy)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole

• ChemBase ID: 818634
• Molecular Formular: C17H25ClN2O2
• Molecular Mass: 324.8456
• Monoisotopic Mass: 324.16045573
• SMILES: N1(Cc2c(cc(c(c2)OC)OC(C)C)Cl)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: COc1cc(CN2C[C@@H]3[C@H](C2)CNC3)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C17H25ClN2O2/c1-11(2)22-17-5-15(18)12(4-16(17)21-3)8-20-9-13-6-19-7-14(13)10-20/h4-5,11,13-14,19H,6-10H2,1-3H3/t13-,14+
• InChIKey: RSASCEDVDXRGPG-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-2-{[2-chloro-5-methoxy-4-(propan-2-yloxy)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole
• IUPAC Traditional name: (3aR,6aS)-2-[(2-chloro-4-isopropoxy-5-methoxyphenyl)methyl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole
• Synonyms: (3aR*,6aS*)-2-(2-chloro-4-isopropoxy-5-methoxybenzyl)octahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9582142
• LogD (pH = 7.4): -1.036013
• Log P: 2.1665027
• Molar Refractivity: 89.8141 cm^3
• Polarizability: 35.395386 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -3.0
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 5