(3aS,6aS)-2-[(4-phenylphenyl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 460404
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: [C@]12(CN(C(=O)Nc3ccc(c4ccccc4)cc3)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CNC2)C(=O)O)Nc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H21N3O3/c24-18(25)20-12-21-10-16(20)11-23(13-20)19(26)22-17-8-6-15(7-9-17)14-4-2-1-3-5-14/h1-9,16,21H,10-13H2,(H,22,26)(H,24,25)/t16-,20-/m0/s1
• InChIKey: KDSLSTODFZTHAZ-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(4-phenylphenyl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(4-phenylphenyl)carbamoyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(biphenyl-4-ylamino)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2811792
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.62784624
• LogD (pH = 7.4): -0.6257791
• Log P: -0.6257738
• Molar Refractivity: 98.9022 cm^3
• Polarizability: 38.912464 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.84
• LOG S: -2.48
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 3