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

• ChemBase ID: 492479
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccccc1)CN(C2)CC(=O)NCc1occc1)C(=O)O
• Canonical SMILES: O=C(CN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccccc1)C(=O)O)NCc1ccco1
• InChI: InChI=1S/C21H25N3O4/c25-19(22-9-18-7-4-8-28-18)13-24-12-17-11-23(10-16-5-2-1-3-6-16)14-21(17,15-24)20(26)27/h1-8,17H,9-15H2,(H,22,25)(H,26,27)/t17-,21-/m0/s1
• InChIKey: MNOVPMDFFGPQFA-UWJYYQICSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0310755
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.75118
• LogD (pH = 7.4): -1.9140848
• Log P: -1.890991
• Molar Refractivity: 104.0773 cm^3
• Polarizability: 40.37198 Å^3
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.92
• LOG S: -3.63
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 7