(3aR,6aS)-5-{2-[cyclopentyl(methyl)amino]acetyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 838890
• Molecular Formular: C15H23N3O4
• Molecular Mass: 309.36082
• Monoisotopic Mass: 309.16885623
• SMILES: [C@]12([C@H](C(=O)NC2)CN(C1)C(=O)CN(C1CCCC1)C)C(=O)O
• Canonical SMILES: CN(C1CCCC1)CC(=O)N1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C15H23N3O4/c1-17(10-4-2-3-5-10)7-12(19)18-6-11-13(20)16-8-15(11,9-18)14(21)22/h10-11H,2-9H2,1H3,(H,16,20)(H,21,22)/t11-,15+/m0/s1
• InChIKey: IRYCLBQTGUOHEQ-XHDPSFHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-{2-[cyclopentyl(methyl)amino]acetyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-{2-[cyclopentyl(methyl)amino]acetyl}-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-(N-cyclopentyl-N-methylglycyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7700396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6962411
• LogD (pH = 7.4): -3.719722
• Log P: -3.6925719
• Molar Refractivity: 78.5476 cm^3
• Polarizability: 30.722647 Å^3
• Polar Surface Area: 89.95 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: -0.48
• LOG S: -2.36
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4