(3aR,6aR)-2-acetyl-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 592324
• Molecular Formular: C16H20N2O5S
• Molecular Mass: 352.4054
• Monoisotopic Mass: 352.10929275
• SMILES: [C@]12([C@@H](CN(C(=O)c3oc(cc3)CSC)C1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C16H20N2O5S/c1-10(19)17-5-11-6-18(9-16(11,8-17)15(21)22)14(20)13-4-3-12(23-13)7-24-2/h3-4,11H,5-9H2,1-2H3,(H,21,22)/t11-,16-/m1/s1
• InChIKey: BWNMXXRQTRNAGG-BDJLRTHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-acetyl-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-acetyl-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-acetyl-5-{5-[(methylthio)methyl]-2-furoyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1719384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8949118
• LogD (pH = 7.4): -3.6019852
• Log P: -0.5496312
• Molar Refractivity: 88.7885 cm^3
• Polarizability: 33.76021 Å^3
• Polar Surface Area: 91.06 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: 0.03
• LOG S: -3.1
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 4