(3aS,6aS)-2-ethyl-1-oxo-5-[3-(pyridin-2-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 574768
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)CCc1ncccc1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)CCc1ccccn1)C(=O)O
• InChI: InChI=1S/C17H21N3O4/c1-2-19-10-17(16(23)24)11-20(9-13(17)15(19)22)14(21)7-6-12-5-3-4-8-18-12/h3-5,8,13H,2,6-7,9-11H2,1H3,(H,23,24)/t13-,17+/m0/s1
• InChIKey: UPCTURUGJFIQDV-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7924097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3302233
• LogD (pH = 7.4): -3.9000494
• Log P: -1.6430875
• Molar Refractivity: 85.0929 cm^3
• Polarizability: 33.0743 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.36
• LOG S: -0.62
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 5