(3aR,6aR)-2-(2-hydroxyethyl)-5-(morpholine-4-sulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 378043
• Molecular Formular: C13H23N3O6S
• Molecular Mass: 349.40322
• Monoisotopic Mass: 349.13075647
• SMILES: S(=O)(=O)(N1C[C@]2([C@@H](C1)CN(C2)CCO)C(=O)O)N1CCOCC1
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C13H23N3O6S/c17-4-1-14-7-11-8-16(10-13(11,9-14)12(18)19)23(20,21)15-2-5-22-6-3-15/h11,17H,1-10H2,(H,18,19)/t11-,13-/m1/s1
• InChIKey: VFKJLXGJADILIC-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(2-hydroxyethyl)-5-(morpholine-4-sulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(2-hydroxyethyl)-5-(morpholine-4-sulfonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(2-hydroxyethyl)-5-(4-morpholinylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9613125
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -5.4777904
• LogD (pH = 7.4): -5.5043864
• Log P: -5.477873
• Molar Refractivity: 81.4648 cm^3
• Polarizability: 32.887726 Å^3
• Polar Surface Area: 110.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -2.61
• LOG S: -2.9
• Polar Surface Area: 110.62 Å^2
• Rotatable Bonds: 3