(3aS,6aS)-2-[(2-chloro-4-fluorophenyl)methyl]-5-cyclohexyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 659153
• Molecular Formular: C20H26ClFN2O2
• Molecular Mass: 380.8840432
• Monoisotopic Mass: 380.16668398
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1c(cc(cc1)F)Cl)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C20H26ClFN2O2/c21-18-8-16(22)7-6-14(18)9-23-10-15-11-24(17-4-2-1-3-5-17)13-20(15,12-23)19(25)26/h6-8,15,17H,1-5,9-13H2,(H,25,26)/t15-,20-/m0/s1
• InChIKey: UUPIKTAWXOUNJI-YWZLYKJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(2-chloro-4-fluorophenyl)methyl]-5-cyclohexyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(2-chloro-4-fluorophenyl)methyl]-5-cyclohexyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(2-chloro-4-fluorobenzyl)-5-cyclohexylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.92907685
• Log P: 0.98483473
• Molar Refractivity: 100.3057 cm^3
• Polarizability: 39.048252 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.7256718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.100726105

供应商提供(Chembridge)

• Log P: 3.95
• LOG S: -7.42
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1