(3aS,6aS)-2-[(8-chloroquinolin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 500212
• Molecular Formular: C17H18ClN3O2
• Molecular Mass: 331.79672
• Monoisotopic Mass: 331.10875451
• SMILES: [C@@]12([C@H](CN(C1)Cc1nc3c(Cl)cccc3cc1)CNC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CNC[C@H]2CN(C1)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C17H18ClN3O2/c18-14-3-1-2-11-4-5-13(20-15(11)14)8-21-7-12-6-19-9-17(12,10-21)16(22)23/h1-5,12,19H,6-10H2,(H,22,23)/t12-,17-/m0/s1
• InChIKey: DZRQHGWGETWAQM-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(8-chloroquinolin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(8-chloroquinolin-2-yl)methyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(8-chloroquinolin-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4984922
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8101761
• LogD (pH = 7.4): -0.88349235
• Log P: -0.84308183
• Molar Refractivity: 87.1795 cm^3
• Polarizability: 35.66302 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.55
• LOG S: -4.16
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3