(3aR,6aR)-2-(4-chloro-3-fluorobenzoyl)-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 612544
• Molecular Formular: C17H20ClFN2O4
• Molecular Mass: 370.8031032
• Monoisotopic Mass: 370.10956303
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1cc(c(cc1)Cl)F)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccc(c(c1)F)Cl)C(=O)O
• InChI: InChI=1S/C17H20ClFN2O4/c1-25-5-4-20-7-12-8-21(10-17(12,9-20)16(23)24)15(22)11-2-3-13(18)14(19)6-11/h2-3,6,12H,4-5,7-10H2,1H3,(H,23,24)/t12-,17-/m1/s1
• InChIKey: DXXFAEAQMJMPFN-SJKOYZFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9988358
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.503649
• LogD (pH = 7.4): -1.5072329
• Log P: -1.5030036
• Molar Refractivity: 90.6641 cm^3
• Polarizability: 34.59236 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.18
• LOG S: -2.91
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5