(3aS,6aS)-2-methyl-5-(pyrrolidine-1-sulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 480071
• Molecular Formular: C12H21N3O4S
• Molecular Mass: 303.37784
• Monoisotopic Mass: 303.12527717
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O)N1CCCC1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C12H21N3O4S/c1-13-6-10-7-15(9-12(10,8-13)11(16)17)20(18,19)14-4-2-3-5-14/h10H,2-9H2,1H3,(H,16,17)/t10-,12-/m0/s1
• InChIKey: IONQUFTXDZJXMO-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-methyl-5-(pyrrolidine-1-sulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-methyl-5-(pyrrolidine-1-sulfonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-methyl-5-(pyrrolidin-1-ylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0731378
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.163884
• LogD (pH = 7.4): -4.1819816
• Log P: -4.1635146
• Molar Refractivity: 73.639 cm^3
• Polarizability: 29.634735 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.83
• LOG S: -4.08
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 1