(3aS,6aS)-2-[(2-aminopyridin-3-yl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 682877
• Molecular Formular: C14H20N4O4S
• Molecular Mass: 340.398
• Monoisotopic Mass: 340.12052614
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1c(nccc1)N)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)S(=O)(=O)C)Cc1cccnc1N
• InChI: InChI=1S/C14H20N4O4S/c1-23(21,22)18-7-11-6-17(8-14(11,9-18)13(19)20)5-10-3-2-4-16-12(10)15/h2-4,11H,5-9H2,1H3,(H2,15,16)(H,19,20)/t11-,14-/m0/s1
• InChIKey: DFNZTZIHESSLDS-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(2-aminopyridin-3-yl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(2-aminopyridin-3-yl)methyl]-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(2-amino-3-pyridinyl)methyl]-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8428366
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.339205
• LogD (pH = 7.4): -4.3383965
• Log P: -4.2978
• Molar Refractivity: 84.9995 cm^3
• Polarizability: 33.1449 Å^3
• Polar Surface Area: 116.83 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: -0.41
• LOG S: -4.71
• Polar Surface Area: 116.83 Å^2
• Rotatable Bonds: 3