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

• ChemBase ID: 677887
• Molecular Formular: C18H24ClN3O2
• Molecular Mass: 349.85506
• Monoisotopic Mass: 349.1557047
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1c(Cl)cncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C1CCCC1)Cc1ccncc1Cl
• InChI: InChI=1S/C18H24ClN3O2/c19-16-7-20-6-5-13(16)8-21-9-14-10-22(15-3-1-2-4-15)12-18(14,11-21)17(23)24/h5-7,14-15H,1-4,8-12H2,(H,23,24)/t14-,18-/m1/s1
• InChIKey: YJMCIZXPNRXTDI-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5800068
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.001789
• LogD (pH = 7.4): -0.890253
• Log P: -0.8207323
• Molar Refractivity: 93.3314 cm^3
• Polarizability: 36.647472 Å^3
• Polar Surface Area: 56.67 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: 2.53
• LOG S: -5.98
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4