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

• ChemBase ID: 821393
• Molecular Formular: C16H23ClN2O2
• Molecular Mass: 310.81902
• Monoisotopic Mass: 310.14480567
• SMILES: N1(Cc2c(cc(c(c2)Cl)OC)OC)C[C@@H]2[C@H](C1)CN(C2)C
• Canonical SMILES: COc1cc(OC)c(cc1CN1C[C@@H]2[C@H](C1)CN(C2)C)Cl
• InChI: InChI=1S/C16H23ClN2O2/c1-18-6-12-9-19(10-13(12)7-18)8-11-4-14(17)16(21-3)5-15(11)20-2/h4-5,12-13H,6-10H2,1-3H3/t12-,13+
• InChIKey: TUSAOVTULCNAOY-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-2-[(5-chloro-2,4-dimethoxyphenyl)methyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole
• IUPAC Traditional name: (3aR,6aS)-2-[(5-chloro-2,4-dimethoxyphenyl)methyl]-5-methyl-hexahydropyrrolo[3,4-c]pyrrole
• Synonyms: (3aR*,6aS*)-2-(5-chloro-2,4-dimethoxybenzyl)-5-methyloctahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.3875618
• LogD (pH = 7.4): -0.6665543
• Log P: 1.7761676
• Molar Refractivity: 85.9414 cm^3
• Polarizability: 33.568336 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.06
• LOG S: -2.22
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 4