(3aS,6aS)-2-(2,5-difluorobenzoyl)-5-(pyridin-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 482488
• Molecular Formular: C20H19F2N3O3
• Molecular Mass: 387.3799664
• Monoisotopic Mass: 387.13944792
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(ccc(c3)F)F)C1)CN(C2)Cc1cnccc1)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1cccnc1)C(=O)O)F
• InChI: InChI=1S/C20H19F2N3O3/c21-15-3-4-17(22)16(6-15)18(26)25-10-14-9-24(8-13-2-1-5-23-7-13)11-20(14,12-25)19(27)28/h1-7,14H,8-12H2,(H,27,28)/t14-,20-/m0/s1
• InChIKey: QYJUCOASWCIXGZ-XOBRGWDASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2156987
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4111325
• LogD (pH = 7.4): -1.424155
• Log P: -1.4102262
• Molar Refractivity: 97.4879 cm^3
• Polarizability: 36.630756 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.25
• LOG S: -2.25
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4