3-[(1S,3S,3aR,6aS)-3-(hydroxymethyl)-5-methyl-3-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]-2-chlorophenol

• ChemBase ID: 602292
• Molecular Formular: C20H23ClN2O2
• Molecular Mass: 358.86182
• Monoisotopic Mass: 358.14480567
• SMILES: [C@H]12[C@H]([C@H](N[C@@]1(c1ccccc1)CO)c1c(c(O)ccc1)Cl)CN(C2)C
• Canonical SMILES: OC[C@@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1cccc(c1Cl)O)c1ccccc1
• InChI: InChI=1S/C20H23ClN2O2/c1-23-10-15-16(11-23)20(12-24,13-6-3-2-4-7-13)22-19(15)14-8-5-9-17(25)18(14)21/h2-9,15-16,19,22,24-25H,10-12H2,1H3/t15-,16+,19-,20-/m1/s1
• InChIKey: INEQBZYDYMVDDU-WOUAJJJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,3S,3aR,6aS)-3-(hydroxymethyl)-5-methyl-3-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]-2-chlorophenol
• IUPAC Traditional name: 3-[(1S,3S,3aR,6aS)-3-(hydroxymethyl)-5-methyl-3-phenyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]-2-chlorophenol
• Synonyms: 2-chloro-3-[(1S*,3S*,3aR*,6aS*)-3-(hydroxymethyl)-5-methyl-3-phenyloctahydropyrrolo[3,4-c]pyrrol-1-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.739812
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6495447
• LogD (pH = 7.4): 0.8896951
• Log P: 1.2575687
• Molar Refractivity: 99.8361 cm^3
• Polarizability: 39.352085 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.52
• LOG S: -2.38
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3