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

• ChemBase ID: 760615
• Molecular Formular: C14H18ClN3O4S
• Molecular Mass: 359.82842
• Monoisotopic Mass: 359.07065475
• SMILES: [C@]12([C@@H](CN(C1)c1ncccc1Cl)CN(S(=O)(=O)CC)C2)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)c1ncccc1Cl)C(=O)O
• InChI: InChI=1S/C14H18ClN3O4S/c1-2-23(21,22)18-7-10-6-17(8-14(10,9-18)13(19)20)12-11(15)4-3-5-16-12/h3-5,10H,2,6-9H2,1H3,(H,19,20)/t10-,14-/m0/s1
• InChIKey: WHEAHAUPOGMJKZ-HZMBPMFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6482675
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2389807
• LogD (pH = 7.4): -2.724129
• Log P: -0.5872112
• Molar Refractivity: 85.8622 cm^3
• Polarizability: 33.57962 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.68
• LOG S: -2.86
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3