(3aS,6aS)-2-[3-(1H-1,3-benzodiazol-1-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 510483
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: [C@]12(CN(C(=O)CCn3cnc4c3cccc4)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CNC2)C(=O)O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C17H20N4O3/c22-15(5-6-20-11-19-13-3-1-2-4-14(13)20)21-8-12-7-18-9-17(12,10-21)16(23)24/h1-4,11-12,18H,5-10H2,(H,23,24)/t12-,17-/m0/s1
• InChIKey: CDTKRUVHDDPNBJ-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[3-(1H-1,3-benzodiazol-1-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[3-(1,3-benzodiazol-1-yl)propanoyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[3-(1H-benzimidazol-1-yl)propanoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2778888
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0653486
• LogD (pH = 7.4): -2.7654648
• Log P: -2.7609594
• Molar Refractivity: 86.6397 cm^3
• Polarizability: 34.853348 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.56
• LOG S: -2.43
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4