(3aR,6aR)-2-cyclopentyl-5-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 637975
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1cc(=O)n2c(ncn2)[nH]1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C1CCCC1)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C18H24N6O3/c25-15-5-13(21-17-19-11-20-24(15)17)8-22-6-12-7-23(14-3-1-2-4-14)10-18(12,9-22)16(26)27/h5,11-12,14H,1-4,6-10H2,(H,26,27)(H,19,20,21)/t12-,18-/m1/s1
• InChIKey: FSJSCWIYUBKHQQ-KZULUSFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-cyclopentyl-5-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-cyclopentyl-5-({7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-cyclopentyl-5-[(7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.180254
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.3729062
• LogD (pH = 7.4): -2.3057172
• Log P: -2.2590008
• Molar Refractivity: 101.3934 cm^3
• Polarizability: 37.39714 Å^3
• Polar Surface Area: 103.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.43
• LOG S: -5.21
• Polar Surface Area: 106.83 Å^2
• Rotatable Bonds: 4