1-[(3aR,6aR)-3a-[4-(4-acetylphenyl)piperazine-1-carbonyl]-octahydropyrrolo[3,4-c]pyrrol-2-yl]ethan-1-one

• ChemBase ID: 552445
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: [C@]12(C(=O)N3CCN(c4ccc(C(=O)C)cc4)CC3)CN(C(=O)C)C[C@H]1CNC2
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H28N4O3/c1-15(26)17-3-5-19(6-4-17)23-7-9-24(10-8-23)20(28)21-13-22-11-18(21)12-25(14-21)16(2)27/h3-6,18,22H,7-14H2,1-2H3/t18-,21-/m1/s1
• InChIKey: RGWITNGXRIYFEH-WIYYLYMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,6aR)-3a-[4-(4-acetylphenyl)piperazine-1-carbonyl]-octahydropyrrolo[3,4-c]pyrrol-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[(3aR,6aR)-3a-[4-(4-acetylphenyl)piperazine-1-carbonyl]-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone
• Synonyms: 1-[4-(4-{[(3aR*,6aR*)-2-acetylhexahydropyrrolo[3,4-c]pyrrol-3a(1H)-yl]carbonyl}piperazin-1-yl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.563398
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.0063047
• LogD (pH = 7.4): -3.6008098
• Log P: -0.7728202
• Molar Refractivity: 107.2012 cm^3
• Polarizability: 40.915455 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.2
• LOG S: -3.48
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 3