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

• ChemBase ID: 572602
• Molecular Formular: C17H18N2O4S
• Molecular Mass: 346.40082
• Monoisotopic Mass: 346.09872807
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CNC2)C(=O)O)c1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)[C@@]12CNC[C@H]2CN(C1)S(=O)(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C17H18N2O4S/c20-16(21)17-10-18-8-13(17)9-19(11-17)24(22,23)15-7-3-5-12-4-1-2-6-14(12)15/h1-7,13,18H,8-11H2,(H,20,21)/t13-,17-/m0/s1
• InChIKey: MMQGPSUJDQBVSP-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(naphthalene-1-sulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(naphthalene-1-sulfonyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(1-naphthylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.90817
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5824838
• LogD (pH = 7.4): -1.5816505
• Log P: -1.5816213
• Molar Refractivity: 88.8344 cm^3
• Polarizability: 36.58329 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.48
• LOG S: -4.2
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2