[(1R,3S,3aS,6aR)-1,5-dimethyl-3-{2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase ID: 704251
• Molecular Formular: C22H36N4O2
• Molecular Mass: 388.54684
• Monoisotopic Mass: 388.28382641
• SMILES: [C@H]1([C@H]2[C@@H]([C@@](N1)(CO)C)CN(C2)C)c1c(OCCN2CCN(CC2)C)cccc1
• Canonical SMILES: OC[C@]1(C)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1ccccc1OCCN1CCN(CC1)C
• InChI: InChI=1S/C22H36N4O2/c1-22(16-27)19-15-25(3)14-18(19)21(23-22)17-6-4-5-7-20(17)28-13-12-26-10-8-24(2)9-11-26/h4-7,18-19,21,23,27H,8-16H2,1-3H3/t18-,19+,21-,22+/m1/s1
• InChIKey: XHOHVBLOMWBHTN-KIZRIRGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,3S,3aS,6aR)-1,5-dimethyl-3-{2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC Traditional name: [(1R,3S,3aS,6aR)-1,5-dimethyl-3-{2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• Synonyms: ((1R*,3S*,3aS*,6aR*)-1,5-dimethyl-3-{2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}octahydropyrrolo[3,4-c]pyrrol-1-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.774114
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -7.1996884
• LogD (pH = 7.4): -3.0954847
• Log P: 0.52251923
• Molar Refractivity: 113.7188 cm^3
• Polarizability: 45.01327 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.48
• LOG S: -1.43
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 6