(3aS,6aS)-2-(furan-3-carbonyl)-5-[(1-propyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 648806
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: [C@@]12([C@H](CN(C(=O)c3cocc3)C1)CN(C2)Cc1n(ccn1)CCC)C(=O)O
• Canonical SMILES: CCCn1ccnc1CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1cocc1)C(=O)O
• InChI: InChI=1S/C19H24N4O4/c1-2-5-22-6-4-20-16(22)10-21-8-15-9-23(13-19(15,12-21)18(25)26)17(24)14-3-7-27-11-14/h3-4,6-7,11,15H,2,5,8-10,12-13H2,1H3,(H,25,26)/t15-,19-/m0/s1
• InChIKey: LNNWNRPILPUPLR-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2023175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0514262
• LogD (pH = 7.4): -2.2135296
• Log P: -2.0541635
• Molar Refractivity: 98.1765 cm^3
• Polarizability: 37.27495 Å^3
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.14
• LOG S: -2.89
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 6