(3aR,6aR)-2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 404503
• Molecular Formular: C16H23N3O5S
• Molecular Mass: 369.43592
• Monoisotopic Mass: 369.13584185
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1c(c(=O)c(c[nH]1)C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C16H23N3O5S/c1-10-4-17-13(11(2)14(10)20)7-18-5-12-6-19(25(3,23)24)9-16(12,8-18)15(21)22/h4,12H,5-9H2,1-3H3,(H,17,20)(H,21,22)/t12-,16-/m1/s1
• InChIKey: QFBOLJISKJRIDX-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9493499
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.809486
• LogD (pH = 7.4): -3.955777
• Log P: -3.8100288
• Molar Refractivity: 92.962 cm^3
• Polarizability: 36.20429 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.28
• LOG S: -5.51
• Polar Surface Area: 110.78 Å^2
• Rotatable Bonds: 3