(3aS,6aS)-2-methyl-5-[3-(2-oxoimidazolidin-1-yl)benzoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 708686
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cc(N3C(=O)NCC3)ccc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1cccc(c1)N1CCNC1=O)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-20-8-13-9-21(11-18(13,10-20)16(24)25)15(23)12-3-2-4-14(7-12)22-6-5-19-17(22)26/h2-4,7,13H,5-6,8-11H2,1H3,(H,19,26)(H,24,25)/t13-,18-/m0/s1
• InChIKey: HUXPHJMEDRIZSU-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-methyl-5-[3-(2-oxoimidazolidin-1-yl)benzoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-methyl-5-[3-(2-oxoimidazolidin-1-yl)benzoyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-methyl-5-[3-(2-oxoimidazolidin-1-yl)benzoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9398127
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3830216
• LogD (pH = 7.4): -3.3859847
• Log P: -3.3824534
• Molar Refractivity: 94.1827 cm^3
• Polarizability: 35.682217 Å^3
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.33
• LOG S: -1.99
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 3