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

• ChemBase ID: 568549
• Molecular Formular: C14H16N4O4S2
• Molecular Mass: 368.43124
• Monoisotopic Mass: 368.06129701
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)c1cccc2c1nsn2)C(=O)O
• InChI: InChI=1S/C14H16N4O4S2/c1-17-5-9-6-18(8-14(9,7-17)13(19)20)24(21,22)11-4-2-3-10-12(11)16-23-15-10/h2-4,9H,5-8H2,1H3,(H,19,20)/t9-,14-/m0/s1
• InChIKey: BHVRZYPNMBCKFC-XPTSAGLGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7620893
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.303241
• LogD (pH = 7.4): -2.3254569
• Log P: -2.3034437
• Molar Refractivity: 88.1613 cm^3
• Polarizability: 35.50855 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.36
• LOG S: -5.12
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 2