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

• ChemBase ID: 774988
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: [C@]12(CN(C(=O)Nc3c(Oc4ccccc4)cccc3)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CNC2)C(=O)O)Nc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C20H21N3O4/c24-18(25)20-12-21-10-14(20)11-23(13-20)19(26)22-16-8-4-5-9-17(16)27-15-6-2-1-3-7-15/h1-9,14,21H,10-13H2,(H,22,26)(H,24,25)/t14-,20-/m0/s1
• InChIKey: TXQAGDJHTWIKKD-XOBRGWDASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8296764
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.77338785
• LogD (pH = 7.4): -0.7727221
• Log P: -0.7726795
• Molar Refractivity: 100.0068 cm^3
• Polarizability: 38.319454 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.05
• LOG S: -2.77
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4