(3aR,6aR)-2-cyclopentyl-5-[(trimethyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 791527
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1nc(c(n1C)C)C)C(=O)O
• Canonical SMILES: Cc1c(C)nc(n1C)CN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H30N4O2/c1-13-14(2)21(3)17(20-13)10-22-8-15-9-23(16-6-4-5-7-16)12-19(15,11-22)18(24)25/h15-16H,4-12H2,1-3H3,(H,24,25)/t15-,19-/m1/s1
• InChIKey: HLOPFTMBBVYABG-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-cyclopentyl-5-[(trimethyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-cyclopentyl-5-[(trimethylimidazol-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-cyclopentyl-5-[(1,4,5-trimethyl-1H-imidazol-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7699823
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8372982
• LogD (pH = 7.4): -1.768635
• Log P: -1.6977727
• Molar Refractivity: 97.6032 cm^3
• Polarizability: 37.75475 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -6.0
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4