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

• ChemBase ID: 412115
• Molecular Formular: C16H26N4O4S
• Molecular Mass: 370.46704
• Monoisotopic Mass: 370.16747633
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)CCCn1c(ncc1)C)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)CCCn1ccnc1C)C(=O)O
• InChI: InChI=1S/C16H26N4O4S/c1-3-25(23,24)20-10-14-9-18(11-16(14,12-20)15(21)22)6-4-7-19-8-5-17-13(19)2/h5,8,14H,3-4,6-7,9-12H2,1-2H3,(H,21,22)/t14-,16-/m0/s1
• InChIKey: OEQYJFHMDBYJIC-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.928236
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.8852744
• LogD (pH = 7.4): -4.0066147
• Log P: -3.922314
• Molar Refractivity: 93.6489 cm^3
• Polarizability: 36.915367 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: 0.41
• LOG S: -4.32
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 6