(3aS,6aS)-2-[(5-chlorofuran-2-yl)methyl]-5-cyclobutanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 723926
• Molecular Formular: C17H21ClN2O4
• Molecular Mass: 352.81264
• Monoisotopic Mass: 352.11898484
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1oc(cc1)Cl)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(o1)Cl)C(=O)O)C1CCC1
• InChI: InChI=1S/C17H21ClN2O4/c18-14-5-4-13(24-14)8-19-6-12-7-20(15(21)11-2-1-3-11)10-17(12,9-19)16(22)23/h4-5,11-12H,1-3,6-10H2,(H,22,23)/t12-,17-/m0/s1
• InChIKey: IGSOWWUUEGYIHM-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(5-chlorofuran-2-yl)methyl]-5-cyclobutanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(5-chlorofuran-2-yl)methyl]-5-cyclobutanecarbonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(5-chloro-2-furyl)methyl]-5-(cyclobutylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5598717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7088748
• LogD (pH = 7.4): -1.7666681
• Log P: -1.7079165
• Molar Refractivity: 87.7385 cm^3
• Polarizability: 34.25724 Å^3
• Polar Surface Area: 73.99 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: 1.93
• LOG S: -3.42
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4