(3aR,6aR)-2-(2,6-difluoro-4-methoxybenzoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 568079
• Molecular Formular: C15H16F2N2O4
• Molecular Mass: 326.2953464
• Monoisotopic Mass: 326.10781344
• SMILES: [C@@]12(CN(C(=O)c3c(cc(cc3F)OC)F)C[C@H]1CNC2)C(=O)O
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)O
• InChI: InChI=1S/C15H16F2N2O4/c1-23-9-2-10(16)12(11(17)3-9)13(20)19-5-8-4-18-6-15(8,7-19)14(21)22/h2-3,8,18H,4-7H2,1H3,(H,21,22)/t8-,15-/m1/s1
• InChIKey: BCTJMOVVJWYFIF-ANRSDYALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(2,6-difluoro-4-methoxybenzoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(2,6-difluoro-4-methoxybenzoyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(2,6-difluoro-4-methoxybenzoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.16
• LOG S: -2.75
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 2
• LogD (pH = 5.5): -2.1991663
• LogD (pH = 7.4): -2.1987805
• Log P: -2.1987429
• Molar Refractivity: 76.2007 cm^3
• Polarizability: 28.765146 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.6135333
• H Acceptors: 5