(3aS,6aS)-5-(1H-1,3-benzodiazol-2-ylmethyl)-2-(cyclopropylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 436109
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)Cc1nc2c([nH]1)cccc2)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)Cc1nc2c([nH]1)cccc2)C(=O)O
• InChI: InChI=1S/C19H22N4O3/c24-17-13-8-22(9-16-20-14-3-1-2-4-15(14)21-16)10-19(13,18(25)26)11-23(17)7-12-5-6-12/h1-4,12-13H,5-11H2,(H,20,21)(H,25,26)/t13-,19-/m0/s1
• InChIKey: YXHFHCFIKKKCTG-DJJJIMSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-(1H-1,3-benzodiazol-2-ylmethyl)-2-(cyclopropylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-5-(1H-1,3-benzodiazol-2-ylmethyl)-2-(cyclopropylmethyl)-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-5-(1H-benzimidazol-2-ylmethyl)-2-(cyclopropylmethyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4735725
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.064818
• LogD (pH = 7.4): -2.1305377
• Log P: -2.0645862
• Molar Refractivity: 94.123 cm^3
• Polarizability: 37.805412 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.28
• LOG S: -3.73
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 5