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

• ChemBase ID: 788565
• Molecular Formular: C16H29N3O3S
• Molecular Mass: 343.48476
• Monoisotopic Mass: 343.1929628
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCCS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1
• InChI: InChI=1S/C16H29N3O3S/c1-2-23(21,22)8-7-18-15(20)16-11-17-9-13(16)10-19(12-16)14-5-3-4-6-14/h13-14,17H,2-12H2,1H3,(H,18,20)/t13-,16-/m1/s1
• InChIKey: ONGFSYXTOHMNAD-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.454901
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.9474907
• LogD (pH = 7.4): -4.856291
• Log P: -0.97588634
• Molar Refractivity: 90.2281 cm^3
• Polarizability: 36.472195 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.4
• LOG S: -2.9
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6