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

• ChemBase ID: 551064
• Molecular Formular: C17H19ClFN3O4
• Molecular Mass: 383.8018632
• Monoisotopic Mass: 383.104812
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C(=O)c1c(cc(cc1)Cl)F)C2)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C17H19ClFN3O4/c1-20(2)16(26)22-7-10-6-21(8-17(10,9-22)15(24)25)14(23)12-4-3-11(18)5-13(12)19/h3-5,10H,6-9H2,1-2H3,(H,24,25)/t10-,17-/m0/s1
• InChIKey: ZMDHVPWIJKBJTE-BTDLBPIBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9295044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.96172684
• LogD (pH = 7.4): -2.5825508
• Log P: 0.6155529
• Molar Refractivity: 92.3619 cm^3
• Polarizability: 34.776115 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.13
• LOG S: -3.42
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 2