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

• ChemBase ID: 635546
• Molecular Formular: C15H19ClN2O2
• Molecular Mass: 294.77656
• Monoisotopic Mass: 294.11350554
• SMILES: N1(Cc2c(cc3c(c2)OCO3)Cl)C[C@H]2[C@H](N(CC2)C)C1
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C15H19ClN2O2/c1-17-3-2-10-6-18(8-13(10)17)7-11-4-14-15(5-12(11)16)20-9-19-14/h4-5,10,13H,2-3,6-9H2,1H3/t10-,13+/m0/s1
• InChIKey: HDPGPIGPRPLQCO-GXFFZTMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-octahydropyrrolo[3,4-b]pyrrole
• IUPAC Traditional name: (3aS,6aS)-5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-hexahydropyrrolo[3,4-b]pyrrole
• Synonyms: (3aS*,6aS*)-5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methyloctahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• Log P: 2.1145577
• Molar Refractivity: 78.4429 cm^3
• Polarizability: 30.991375 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2498553
• LogD (pH = 7.4): 0.16662446

供应商提供(Chembridge)

• Log P: 1.99
• LOG S: -2.04
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0