(3aS,6aS)-2-[(3-chloropyridin-4-yl)methyl]-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 671353
• Molecular Formular: C18H24ClN3O3
• Molecular Mass: 365.85446
• Monoisotopic Mass: 365.15061932
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1c(Cl)cncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)Cc1ccncc1Cl
• InChI: InChI=1S/C18H24ClN3O3/c19-16-7-20-4-1-13(16)8-21-9-14-10-22(15-2-5-25-6-3-15)12-18(14,11-21)17(23)24/h1,4,7,14-15H,2-3,5-6,8-12H2,(H,23,24)/t14-,18-/m0/s1
• InChIKey: PLEBRDSYYZFQJF-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(3-chloropyridin-4-yl)methyl]-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(3-chloropyridin-4-yl)methyl]-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(3-chloropyridin-4-yl)methyl]-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 37.36652 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.528551
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4110723
• LogD (pH = 7.4): -2.2864046
• Log P: -2.2145739
• Molar Refractivity: 95.3937 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 2.88
• LOG S: -6.4