(3aR,6aR)-2-acetyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 780710
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: [C@@]12(CN(C(=O)C)C[C@H]1CNC2)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-15(26)24-12-17-10-21-13-20(17,14-24)19(27)22-8-7-16-9-23-25(11-16)18-5-3-2-4-6-18/h2-6,9,11,17,21H,7-8,10,12-14H2,1H3,(H,22,27)/t17-,20-/m1/s1
• InChIKey: FBXZKWYWIYTLCF-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-acetyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-acetyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-acetyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.525925
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4268608
• LogD (pH = 7.4): -3.0216427
• Log P: -0.19343072
• Molar Refractivity: 103.0824 cm^3
• Polarizability: 40.146416 Å^3
• Polar Surface Area: 79.26 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: 0.52
• LOG S: -2.32
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5