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

• ChemBase ID: 574942
• Molecular Formular: C15H21N3O4S
• Molecular Mass: 339.40994
• Monoisotopic Mass: 339.12527717
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1ncccc1C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)S(=O)(=O)C)Cc1ncccc1C
• InChI: InChI=1S/C15H21N3O4S/c1-11-4-3-5-16-13(11)8-17-6-12-7-18(23(2,21)22)10-15(12,9-17)14(19)20/h3-5,12H,6-10H2,1-2H3,(H,19,20)/t12-,15-/m0/s1
• InChIKey: RCOUWSVAEKDNNF-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0482054
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.446869
• LogD (pH = 7.4): -3.5788617
• Log P: -3.4481688
• Molar Refractivity: 84.5046 cm^3
• Polarizability: 33.73763 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: 6
• H Donor: 1
• Log P: 0.16
• LOG S: -3.89
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3