[(1R,3R,3aS,6aR)-5-benzyl-3-[1-(propan-2-yl)piperidin-4-yl]-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase ID: 847456
• Molecular Formular: C22H35N3O
• Molecular Mass: 357.5328
• Monoisotopic Mass: 357.27801276
• SMILES: [C@@H]12[C@@H]([C@@H](N[C@@H]1C1CCN(CC1)C(C)C)CO)CN(C2)Cc1ccccc1
• Canonical SMILES: OC[C@@H]1N[C@@H]([C@H]2[C@@H]1CN(C2)Cc1ccccc1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H35N3O/c1-16(2)25-10-8-18(9-11-25)22-20-14-24(12-17-6-4-3-5-7-17)13-19(20)21(15-26)23-22/h3-7,16,18-23,26H,8-15H2,1-2H3/t19-,20+,21-,22+/m0/s1
• InChIKey: NJCJLDQKJDJXJF-LNRXMEIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,3R,3aS,6aR)-5-benzyl-3-[1-(propan-2-yl)piperidin-4-yl]-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC Traditional name: [(1R,3R,3aS,6aR)-5-benzyl-3-(1-isopropylpiperidin-4-yl)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol
• Synonyms: [(1R*,3R*,3aS*,6aR*)-5-benzyl-3-(1-isopropylpiperidin-4-yl)octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.110367
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -7.1346974
• LogD (pH = 7.4): -3.8157654
• Log P: 1.7946396
• Molar Refractivity: 107.9847 cm^3
• Polarizability: 42.835697 Å^3
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.54
• LOG S: -2.97
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 5