(3aS,6aS)-2-cyclopropanecarbonyl-5-[(furan-2-ylmethyl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 340732
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)C(=O)NCc1occc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O)NCc1ccco1
• InChI: InChI=1S/C17H21N3O5/c21-14(11-3-4-11)19-7-12-8-20(10-17(12,9-19)15(22)23)16(24)18-6-13-2-1-5-25-13/h1-2,5,11-12H,3-4,6-10H2,(H,18,24)(H,22,23)/t12-,17-/m0/s1
• InChIKey: ZILPMKQWVNUHBO-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-cyclopropanecarbonyl-5-[(furan-2-ylmethyl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-cyclopropanecarbonyl-5-[(furan-2-ylmethyl)carbamoyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(cyclopropylcarbonyl)-5-{[(2-furylmethyl)amino]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.322545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8480071
• LogD (pH = 7.4): -3.5909984
• Log P: -0.6445282
• Molar Refractivity: 86.1762 cm^3
• Polarizability: 33.17144 Å^3
• Polar Surface Area: 103.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.06
• LOG S: -3.09
• Polar Surface Area: 103.09 Å^2
• Rotatable Bonds: 4