(3aR,6aS)-1-oxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 698843
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(c2sc(nn2)c2ccccc2)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)c1nnc(s1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C18H18N4O3S/c1-2-8-21-10-18(16(24)25)11-22(9-13(18)15(21)23)17-20-19-14(26-17)12-6-4-3-5-7-12/h2-7,13H,1,8-11H2,(H,24,25)/t13-,18+/m0/s1
• InChIKey: HCMZIZFLOOMOJR-SCLBCKFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-1-oxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-1-oxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-2-allyl-1-oxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.341421
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.70792776
• LogD (pH = 7.4): -1.038614
• Log P: 1.893937
• Molar Refractivity: 108.8982 cm^3
• Polarizability: 37.138767 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.33
• LOG S: -3.89
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5