(3aR,6aR)-2-cyclopentyl-5-(2-methanesulfonamidoacetyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 841709
• Molecular Formular: C15H25N3O5S
• Molecular Mass: 359.4411
• Monoisotopic Mass: 359.15149192
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CNS(=O)(=O)C)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C1CCCC1)C(=O)O)CNS(=O)(=O)C
• InChI: InChI=1S/C15H25N3O5S/c1-24(22,23)16-6-13(19)18-8-11-7-17(12-4-2-3-5-12)9-15(11,10-18)14(20)21/h11-12,16H,2-10H2,1H3,(H,20,21)/t11-,15-/m1/s1
• InChIKey: DLCTWYZRGQZQIX-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-cyclopentyl-5-(2-methanesulfonamidoacetyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-cyclopentyl-5-(2-methanesulfonamidoacetyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-cyclopentyl-5-[N-(methylsulfonyl)glycyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0498672
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.3137555
• LogD (pH = 7.4): -4.3135653
• Log P: -4.3129125
• Molar Refractivity: 86.7466 cm^3
• Polarizability: 34.879185 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.07
• LOG S: -3.19
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 4