4-[(1S,3S,3aR,6aS)-3-(hydroxymethyl)-5-methyl-3-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]-3-methoxyphenol

• ChemBase ID: 539719
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: [C@H]12[C@H]([C@H](N[C@@]1(c1ccccc1)CO)c1c(cc(cc1)O)OC)CN(C2)C
• Canonical SMILES: OC[C@@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1ccc(cc1OC)O)c1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-23-11-17-18(12-23)21(13-24,14-6-4-3-5-7-14)22-20(17)16-9-8-15(25)10-19(16)26-2/h3-10,17-18,20,22,24-25H,11-13H2,1-2H3/t17-,18+,20-,21-/m1/s1
• InChIKey: DIGGQNSZSXFIGN-KOUHRCEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,3S,3aR,6aS)-3-(hydroxymethyl)-5-methyl-3-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]-3-methoxyphenol
• IUPAC Traditional name: 4-[(1S,3S,3aR,6aS)-3-(hydroxymethyl)-5-methyl-3-phenyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]-3-methoxyphenol
• Synonyms: 4-[(1S*,3S*,3aR*,6aS*)-3-(hydroxymethyl)-5-methyl-3-phenyloctahydropyrrolo[3,4-c]pyrrol-1-yl]-3-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.134728
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.12265
• LogD (pH = 7.4): -0.5821778
• Log P: 0.92395383
• Molar Refractivity: 101.4945 cm^3
• Polarizability: 39.986637 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.8
• LOG S: -1.73
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 4