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

• ChemBase ID: 724858
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1ccc(N3C(=O)CCC3)cc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccc(cc1)N1CCCC1=O)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-20-9-14-10-21(12-19(14,11-20)18(25)26)17(24)13-4-6-15(7-5-13)22-8-2-3-16(22)23/h4-7,14H,2-3,8-12H2,1H3,(H,25,26)/t14-,19-/m1/s1
• InChIKey: ITCVDNQWRHSKPI-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9813375
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8746917
• LogD (pH = 7.4): -2.877478
• Log P: -2.8740535
• Molar Refractivity: 95.4736 cm^3
• Polarizability: 36.35876 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.21
• LOG S: -2.94
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 3