(3aS,6aS)-5-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-1-methyl-octahydropyrrolo[3,4-b]pyrrole

• ChemBase ID: 506613
• Molecular Formular: C19H30N2O
• Molecular Mass: 302.4543
• Monoisotopic Mass: 302.23581359
• SMILES: N1(C[C@H]2[C@H](N(CC2)C)C1)Cc1cc(c(cc1C)OC)C(C)C
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)CN1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C19H30N2O/c1-13(2)17-9-16(14(3)8-19(17)22-5)11-21-10-15-6-7-20(4)18(15)12-21/h8-9,13,15,18H,6-7,10-12H2,1-5H3/t15-,18+/m0/s1
• InChIKey: KWFBMFYKSPHYOS-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-1-methyl-octahydropyrrolo[3,4-b]pyrrole
• IUPAC Traditional name: (3aS,6aS)-5-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]-1-methyl-hexahydropyrrolo[3,4-b]pyrrole
• Synonyms: (3aS*,6aS*)-5-(5-isopropyl-4-methoxy-2-methylbenzyl)-1-methyloctahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 3.11
• LOG S: -3.05

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.22836038
• LogD (pH = 7.4): 1.1868961
• Log P: 3.488039
• Molar Refractivity: 93.5664 cm^3
• Polarizability: 36.411476 Å^3
• Polar Surface Area: 15.71 Å^2