(3aS,6aS)-5-(2,1,3-benzothiadiazol-5-ylmethyl)-1-oxo-2-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 685803
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: [C@@]12([C@H](C(=O)N(C1)CCC)CN(C2)Cc1cc2c(nsn2)cc1)C(=O)O
• Canonical SMILES: CCCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1ccc2c(c1)nsn2)C(=O)O
• InChI: InChI=1S/C17H20N4O3S/c1-2-5-21-10-17(16(23)24)9-20(8-12(17)15(21)22)7-11-3-4-13-14(6-11)19-25-18-13/h3-4,6,12H,2,5,7-10H2,1H3,(H,23,24)/t12-,17-/m0/s1
• InChIKey: TUZMJSNFUTXZJU-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-(2,1,3-benzothiadiazol-5-ylmethyl)-1-oxo-2-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-5-(2,1,3-benzothiadiazol-5-ylmethyl)-1-oxo-2-propyl-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-5-(2,1,3-benzothiadiazol-5-ylmethyl)-1-oxo-2-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3286176
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1944631
• LogD (pH = 7.4): -1.2100666
• Log P: -1.1933169
• Molar Refractivity: 93.6985 cm^3
• Polarizability: 36.86949 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.05
• LOG S: -3.58
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5