(3aR,6aR)-2-cyclopropanecarbonyl-N-[(2,3-difluorophenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 473759
• Molecular Formular: C18H21F2N3O2
• Molecular Mass: 349.3750464
• Monoisotopic Mass: 349.16018337
• SMILES: [C@@]12(CN(C(=O)C3CC3)C[C@H]1CNC2)C(=O)NCc1c(c(F)ccc1)F
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1cccc(c1F)F)C1CC1
• InChI: InChI=1S/C18H21F2N3O2/c19-14-3-1-2-12(15(14)20)6-22-17(25)18-9-21-7-13(18)8-23(10-18)16(24)11-4-5-11/h1-3,11,13,21H,4-10H2,(H,22,25)/t13-,18-/m1/s1
• InChIKey: ZMNBYLHSNBEZAM-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-cyclopropanecarbonyl-N-[(2,3-difluorophenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-cyclopropanecarbonyl-N-[(2,3-difluorophenyl)methyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-N-(2,3-difluorobenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.016391
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7361002
• LogD (pH = 7.4): -2.3309057
• Log P: 0.49728966
• Molar Refractivity: 87.7977 cm^3
• Polarizability: 33.612072 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.36
• LOG S: -3.76
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4