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

• ChemBase ID: 506123
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: [C@@]12([C@H](CN(C1)Cc1oc(cc1)c1c(C#N)cccc1)CNC2)C(=O)O
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1C[C@H]2[C@@](C1)(CNC2)C(=O)O
• InChI: InChI=1S/C19H19N3O3/c20-7-13-3-1-2-4-16(13)17-6-5-15(25-17)10-22-9-14-8-21-11-19(14,12-22)18(23)24/h1-6,14,21H,8-12H2,(H,23,24)/t14-,19-/m0/s1
• InChIKey: YQXASBHXIZNUQQ-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-{[5-(2-cyanophenyl)furan-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-{[5-(2-cyanophenyl)furan-2-yl]methyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-{[5-(2-cyanophenyl)-2-furyl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9415185
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6236002
• LogD (pH = 7.4): -1.8658414
• Log P: -1.226981
• Molar Refractivity: 92.1018 cm^3
• Polarizability: 36.813255 Å^3
• Polar Surface Area: 89.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.6
• LOG S: -4.5
• Polar Surface Area: 89.5 Å^2
• Rotatable Bonds: 4