(3aS,6aS)-2-(6-chloropyridin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 461203
• Molecular Formular: C12H14ClN3O2
• Molecular Mass: 267.71146
• Monoisotopic Mass: 267.07745438
• SMILES: [C@]12(CN(c3nc(Cl)ccc3)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: Clc1cccc(n1)N1C[C@H]2[C@@](C1)(CNC2)C(=O)O
• InChI: InChI=1S/C12H14ClN3O2/c13-9-2-1-3-10(15-9)16-5-8-4-14-6-12(8,7-16)11(17)18/h1-3,8,14H,4-7H2,(H,17,18)/t8-,12-/m0/s1
• InChIKey: APRLGJYQASUGAJ-UFBFGSQYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1686282
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3176558
• LogD (pH = 7.4): -1.315485
• Log P: -1.3154764
• Molar Refractivity: 68.8842 cm^3
• Polarizability: 26.041876 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.63
• LOG S: -2.68
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2