(3aR,6aR)-2-(5-acetylpyridin-2-yl)-5-cyclopropanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 732696
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)c1ncc(C(=O)C)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)c1ccc(cn1)C(=O)C)C(=O)O)C1CC1
• InChI: InChI=1S/C18H21N3O4/c1-11(22)13-4-5-15(19-6-13)20-7-14-8-21(16(23)12-2-3-12)10-18(14,9-20)17(24)25/h4-6,12,14H,2-3,7-10H2,1H3,(H,24,25)/t14-,18-/m1/s1
• InChIKey: ISCGZVHWWUHJRN-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(5-acetylpyridin-2-yl)-5-cyclopropanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(5-acetylpyridin-2-yl)-5-cyclopropanecarbonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(5-acetylpyridin-2-yl)-5-(cyclopropylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6811478
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4892658
• LogD (pH = 7.4): -2.949698
• Log P: -1.0491953
• Molar Refractivity: 90.386 cm^3
• Polarizability: 34.176117 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.28
• LOG S: -3.25
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 4