(3aR,6aR)-2-cyclopentyl-N-(2-methanesulfonamidoethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 665019
• Molecular Formular: C15H28N4O3S
• Molecular Mass: 344.47282
• Monoisotopic Mass: 344.18821178
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCCNS(=O)(=O)C
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)C1CCCC1)NCCNS(=O)(=O)C
• InChI: InChI=1S/C15H28N4O3S/c1-23(21,22)18-7-6-17-14(20)15-10-16-8-12(15)9-19(11-15)13-4-2-3-5-13/h12-13,16,18H,2-11H2,1H3,(H,17,20)/t12-,15-/m1/s1
• InChIKey: DKJVAVNUHLYWSO-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-cyclopentyl-N-(2-methanesulfonamidoethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-cyclopentyl-N-(2-methanesulfonamidoethyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-cyclopentyl-N-{2-[(methylsulfonyl)amino]ethyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.303196
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -8.1003475
• LogD (pH = 7.4): -6.4600344
• Log P: -2.2724476
• Molar Refractivity: 88.4897 cm^3
• Polarizability: 35.78818 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.34
• LOG S: -2.85
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5