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

• ChemBase ID: 443264
• Molecular Formular: C19H26N2O4S
• Molecular Mass: 378.48574
• Monoisotopic Mass: 378.16132832
• SMILES: [C@@]12([C@H](CN(C(=O)c3oc(cc3)CSC)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H26N2O4S/c1-26-10-15-6-7-16(25-15)17(22)21-9-13-8-20(14-4-2-3-5-14)11-19(13,12-21)18(23)24/h6-7,13-14H,2-5,8-12H2,1H3,(H,23,24)/t13-,19-/m0/s1
• InChIKey: DPZHEXOOZVFVIM-DJJJIMSYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4880862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1561519
• LogD (pH = 7.4): -1.1527706
• Log P: -1.1527987
• Molar Refractivity: 100.9305 cm^3
• Polarizability: 38.777596 Å^3
• Polar Surface Area: 73.99 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: 2.12
• LOG S: -3.77
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 5