(3aR,6aR)-2-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 764109
• Molecular Formular: C14H26N4O3S
• Molecular Mass: 330.44624
• Monoisotopic Mass: 330.17256171
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)[C@@]12[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C14H26N4O3S/c1-17-9-12-8-15-10-14(12,11-17)13(19)16-4-7-22(20,21)18-5-2-3-6-18/h12,15H,2-11H2,1H3,(H,16,19)/t12-,14-/m1/s1
• InChIKey: WBOGNMIZIKJAMR-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-methyl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.358933
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -7.8511457
• LogD (pH = 7.4): -5.820959
• Log P: -2.2207136
• Molar Refractivity: 84.638 cm^3
• Polarizability: 33.955784 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.75
• LOG S: -2.25
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4