(3aS,6aS)-2-(ethanesulfonyl)-5-[(1-propyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 540991
• Molecular Formular: C16H26N4O4S
• Molecular Mass: 370.46704
• Monoisotopic Mass: 370.16747633
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1n(ccn1)CCC)C(=O)O
• Canonical SMILES: CCCn1ccnc1CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)CC)C(=O)O
• InChI: InChI=1S/C16H26N4O4S/c1-3-6-19-7-5-17-14(19)10-18-8-13-9-20(25(23,24)4-2)12-16(13,11-18)15(21)22/h5,7,13H,3-4,6,8-12H2,1-2H3,(H,21,22)/t13-,16-/m0/s1
• InChIKey: HHLGMZBUJUHRKE-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(ethanesulfonyl)-5-[(1-propyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(ethanesulfonyl)-5-[(1-propylimidazol-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(ethylsulfonyl)-5-[(1-propyl-1H-imidazol-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8827388
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8041494
• LogD (pH = 7.4): -3.1825418
• Log P: -2.817902
• Molar Refractivity: 93.466 cm^3
• Polarizability: 36.98664 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.26
• LOG S: -5.05
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 6