(3aS,6aS)-2-benzyl-5-[3-(pyridin-4-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 653257
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCc1ccncc1)CN(C2)Cc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccccc1)C(=O)O)CCc1ccncc1
• InChI: InChI=1S/C22H25N3O3/c26-20(7-6-17-8-10-23-11-9-17)25-14-19-13-24(12-18-4-2-1-3-5-18)15-22(19,16-25)21(27)28/h1-5,8-11,19H,6-7,12-16H2,(H,27,28)/t19-,22-/m0/s1
• InChIKey: OKFZHCYCUDVTCE-UGKGYDQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-benzyl-5-[3-(pyridin-4-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-benzyl-5-[3-(pyridin-4-yl)propanoyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-benzyl-5-(3-pyridin-4-ylpropanoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2260168
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3887124
• LogD (pH = 7.4): -1.2748508
• Log P: -1.2757399
• Molar Refractivity: 105.7075 cm^3
• Polarizability: 41.067036 Å^3
• Polar Surface Area: 73.74 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: 1.82
• LOG S: -2.22
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 6