4-{4-[(1S,3S,3aR,6aS)-3-(hydroxymethyl)-5-methyl-3-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]phenyl}but-3-yn-1-ol

• ChemBase ID: 700433
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: [C@@H]12[C@](N[C@@H]([C@@H]1CN(C2)C)c1ccc(C#CCCO)cc1)(c1ccccc1)CO
• Canonical SMILES: OC[C@@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1ccc(cc1)C#CCCO)c1ccccc1
• InChI: InChI=1S/C24H28N2O2/c1-26-15-21-22(16-26)24(17-28,20-8-3-2-4-9-20)25-23(21)19-12-10-18(11-13-19)7-5-6-14-27/h2-4,8-13,21-23,25,27-28H,6,14-17H2,1H3/t21-,22+,23-,24-/m1/s1
• InChIKey: ZXWMNGAJPCDWTQ-UEQSERJNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.622471
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.0706842
• LogD (pH = 7.4): -0.6828116
• Log P: 2.177247
• Molar Refractivity: 110.2532 cm^3
• Polarizability: 43.7635 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.84
• LOG S: -2.51
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 6