(3aR,6aR)-2-methanesulfonyl-5-(naphthalene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 700558
• Molecular Formular: C19H20N2O5S
• Molecular Mass: 388.4375
• Monoisotopic Mass: 388.10929275
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cc3c(cc1)cccc3)CN(S(=O)(=O)C)C2)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H20N2O5S/c1-27(25,26)21-10-16-9-20(11-19(16,12-21)18(23)24)17(22)15-7-6-13-4-2-3-5-14(13)8-15/h2-8,16H,9-12H2,1H3,(H,23,24)/t16-,19-/m1/s1
• InChIKey: ZWOJGHCXCWUIIC-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-methanesulfonyl-5-(naphthalene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-methanesulfonyl-5-(naphthalene-2-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(methylsulfonyl)-5-(2-naphthoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7789443
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4830279
• LogD (pH = 7.4): -3.0324144
• Log P: 0.23951527
• Molar Refractivity: 98.9218 cm^3
• Polarizability: 39.788765 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.05
• LOG S: -2.93
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 2