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

• ChemBase ID: 655419
• Molecular Formular: C14H22N4O3S2
• Molecular Mass: 358.47948
• Monoisotopic Mass: 358.11333258
• SMILES: [C@@]12(CN(S(=O)(=O)C)C[C@H]1CNC2)C(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)[C@]12CNC[C@@H]2CN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H22N4O3S2/c1-3-11-7-22-12(17-11)5-16-13(19)14-8-15-4-10(14)6-18(9-14)23(2,20)21/h7,10,15H,3-6,8-9H2,1-2H3,(H,16,19)/t10-,14-/m1/s1
• InChIKey: FCQGRYDQUGKXAE-QMTHXVAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-methanesulfonyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 34.983498 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.989765
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.742461
• LogD (pH = 7.4): -4.335333
• Log P: -1.5090064
• Molar Refractivity: 87.3205 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 1.48
• LOG S: -3.07