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

• ChemBase ID: 421908
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)CCCn1cncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C1CCCC1)CCCn1cncc1
• InChI: InChI=1S/C18H28N4O2/c23-17(24)18-12-21(8-3-7-20-9-6-19-14-20)10-15(18)11-22(13-18)16-4-1-2-5-16/h6,9,14-16H,1-5,7-8,10-13H2,(H,23,24)/t15-,18-/m1/s1
• InChIKey: ABRKRDBAVYTKAR-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.731481
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.069186
• LogD (pH = 7.4): -3.1065936
• Log P: -1.9797181
• Molar Refractivity: 92.8768 cm^3
• Polarizability: 36.07069 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -4.93
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6