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

• ChemBase ID: 455449
• Molecular Formular: C18H22N2O5S
• Molecular Mass: 378.44268
• Monoisotopic Mass: 378.12494281
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1oc2c(c1)cccc2)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1cc2c(o1)cccc2)C(=O)O
• InChI: InChI=1S/C18H22N2O5S/c1-2-26(23,24)20-9-14-8-19(11-18(14,12-20)17(21)22)10-15-7-13-5-3-4-6-16(13)25-15/h3-7,14H,2,8-12H2,1H3,(H,21,22)/t14-,18-/m0/s1
• InChIKey: XPUMMJBWIMJCML-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(1-benzofuran-2-ylmethyl)-5-(ethanesulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(1-benzofuran-2-ylmethyl)-5-(ethanesulfonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(1-benzofuran-2-ylmethyl)-5-(ethylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5054677
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2485905
• LogD (pH = 7.4): -2.2584913
• Log P: -2.2464871
• Molar Refractivity: 95.7335 cm^3
• Polarizability: 39.03656 Å^3
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.17
• LOG S: -5.88
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 4