(3aS,6aS)-2-[(4-chlorophenyl)methyl]-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 507713
• Molecular Formular: C17H23ClN2O3
• Molecular Mass: 338.82912
• Monoisotopic Mass: 338.13972029
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccc(Cl)cc1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C17H23ClN2O3/c1-23-7-6-19-9-14-10-20(12-17(14,11-19)16(21)22)8-13-2-4-15(18)5-3-13/h2-5,14H,6-12H2,1H3,(H,21,22)/t14-,17-/m1/s1
• InChIKey: KYLXZECFFOVJLC-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(4-chlorophenyl)methyl]-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(4-chlorophenyl)methyl]-5-(2-methoxyethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(4-chlorobenzyl)-5-(2-methoxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7005217
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6414917
• LogD (pH = 7.4): -1.1910164
• Log P: -1.042231
• Molar Refractivity: 90.1186 cm^3
• Polarizability: 35.266075 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.02
• LOG S: -5.47
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6