(3aR,6aR)-2-cyclopentyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 473950
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCc1onc(c1)CCC
• Canonical SMILES: CCCc1noc(c1)CNC(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1
• InChI: InChI=1S/C19H30N4O2/c1-2-5-15-8-17(25-22-15)10-21-18(24)19-12-20-9-14(19)11-23(13-19)16-6-3-4-7-16/h8,14,16,20H,2-7,9-13H2,1H3,(H,21,24)/t14-,19-/m1/s1
• InChIKey: XXHNXOMBFUNRNT-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-cyclopentyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-cyclopentyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-cyclopentyl-N-[(3-propylisoxazol-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.533798
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.3202076
• LogD (pH = 7.4): -3.6566362
• Log P: 1.1209183
• Molar Refractivity: 97.2466 cm^3
• Polarizability: 37.774326 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.56
• LOG S: -3.92
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 6