(3aS,6aS)-2-[(2-cyanophenyl)methyl]-5-(2-phenylethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 463745
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: [C@@]12([C@H](CN(C1)Cc1c(C#N)cccc1)CN(C2)CCc1ccccc1)C(=O)O
• Canonical SMILES: N#Cc1ccccc1CN1C[C@H]2[C@@](C1)(CN(C2)CCc1ccccc1)C(=O)O
• InChI: InChI=1S/C23H25N3O2/c24-12-19-8-4-5-9-20(19)13-26-15-21-14-25(16-23(21,17-26)22(27)28)11-10-18-6-2-1-3-7-18/h1-9,21H,10-11,13-17H2,(H,27,28)/t21-,23-/m0/s1
• InChIKey: PEYFCQLBDFLMGE-GMAHTHKFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1449232
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0251608
• LogD (pH = 7.4): 0.20874564
• Log P: 0.2907789
• Molar Refractivity: 109.3595 cm^3
• Polarizability: 42.19821 Å^3
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.07
• LOG S: -6.89
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 6