(3aS,6aS)-2-cyclobutanecarbonyl-5-{[4-(methylcarbamoyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 793251
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1ccc(C(=O)NC)cc1)C(=O)O
• Canonical SMILES: CNC(=O)c1ccc(cc1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C21H27N3O4/c1-22-18(25)15-7-5-14(6-8-15)9-23-10-17-11-24(19(26)16-3-2-4-16)13-21(17,12-23)20(27)28/h5-8,16-17H,2-4,9-13H2,1H3,(H,22,25)(H,27,28)/t17-,21-/m0/s1
• InChIKey: HSYAPRPKMTYDSG-UWJYYQICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-cyclobutanecarbonyl-5-{[4-(methylcarbamoyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-cyclobutanecarbonyl-5-{[4-(methylcarbamoyl)phenyl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(cyclobutylcarbonyl)-5-{4-[(methylamino)carbonyl]benzyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.243849
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0345292
• LogD (pH = 7.4): -2.0393913
• Log P: -2.0333571
• Molar Refractivity: 104.5168 cm^3
• Polarizability: 40.034904 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 0.66
• LOG S: -2.57