[3-(3-{[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}phenoxy)propyl]dimethylamine

• ChemBase ID: 474334
• Molecular Formular: C19H31N3O
• Molecular Mass: 317.46894
• Monoisotopic Mass: 317.24671263
• SMILES: N1(C[C@H]2[C@@H](C1)CN(C2)C)Cc1cc(OCCCN(C)C)ccc1
• Canonical SMILES: CN(CCCOc1cccc(c1)CN1C[C@@H]2[C@H](C1)CN(C2)C)C
• InChI: InChI=1S/C19H31N3O/c1-20(2)8-5-9-23-19-7-4-6-16(10-19)11-22-14-17-12-21(3)13-18(17)15-22/h4,6-7,10,17-18H,5,8-9,11-15H2,1-3H3/t17-,18+
• InChIKey: SZFDTVMDIWZBFN-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-{[(3aR,6aS)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}phenoxy)propyl]dimethylamine
• IUPAC Traditional name: [3-(3-{[(3aR,6aS)-5-methyl-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl}phenoxy)propyl]dimethylamine
• Synonyms: N,N-dimethyl-3-(3-{[(3aR*,6aS*)-5-methylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]methyl}phenoxy)propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -7.1765866
• LogD (pH = 7.4): -3.2661552
• Log P: 1.4083985
• Molar Refractivity: 97.5579 cm^3
• Polarizability: 38.09303 Å^3
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.55
• LOG S: -1.83
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 7