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

• ChemBase ID: 583450
• Molecular Formular: C19H23N3O4S
• Molecular Mass: 389.46862
• Monoisotopic Mass: 389.14092723
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1cc2c(nccc2)cc1)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C19H23N3O4S/c1-2-27(25,26)22-11-16-10-21(12-19(16,13-22)18(23)24)9-14-5-6-17-15(8-14)4-3-7-20-17/h3-8,16H,2,9-13H2,1H3,(H,23,24)/t16-,19-/m0/s1
• InChIKey: TYXUYVODTKHANZ-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0349438
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.184874
• LogD (pH = 7.4): -2.1818812
• Log P: -2.174497
• Molar Refractivity: 100.9362 cm^3
• Polarizability: 41.249817 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.59
• LOG S: -5.47
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 4