(3aS,6aS)-2-(ethanesulfonyl)-5-(3-phenylpropyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 835678
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)CCCc1ccccc1)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H26N2O4S/c1-2-25(23,24)20-12-16-11-19(13-18(16,14-20)17(21)22)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3,(H,21,22)/t16-,18-/m0/s1
• InChIKey: RJKSRKOTCJFGFN-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.179159
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5963752
• LogD (pH = 7.4): -1.5983384
• Log P: -1.5953027
• Molar Refractivity: 96.3709 cm^3
• Polarizability: 38.26981 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.74
• LOG S: -6.28
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6