(3aR,6aR)-N-[3-(2-methoxyphenyl)propyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 476857
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCCNC(=O)[C@]12CNC[C@@H]2CN(C1)C
• InChI: InChI=1S/C18H27N3O2/c1-21-11-15-10-19-12-18(15,13-21)17(22)20-9-5-7-14-6-3-4-8-16(14)23-2/h3-4,6,8,15,19H,5,7,9-13H2,1-2H3,(H,20,22)/t15-,18-/m1/s1
• InChIKey: KXUUCHPGMFFRKL-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-N-[3-(2-methoxyphenyl)propyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-N-[3-(2-methoxyphenyl)propyl]-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-N-[3-(2-methoxyphenyl)propyl]-2-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.737281
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.8496785
• LogD (pH = 7.4): -2.8194923
• Log P: 0.78075385
• Molar Refractivity: 91.5137 cm^3
• Polarizability: 35.90593 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.56
• LOG S: -3.7
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6