(4-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]sulfonyl}phenyl)urea

• ChemBase ID: 635182
• Molecular Formular: C14H20N4O3S
• Molecular Mass: 324.3986
• Monoisotopic Mass: 324.12561152
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)CCN2C)c1ccc(NC(=O)N)cc1
• Canonical SMILES: NC(=O)Nc1ccc(cc1)S(=O)(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C14H20N4O3S/c1-17-7-6-10-8-18(9-13(10)17)22(20,21)12-4-2-11(3-5-12)16-14(15)19/h2-5,10,13H,6-9H2,1H3,(H3,15,16,19)/t10-,13+/m0/s1
• InChIKey: BQEGHJNLGDPRSM-GXFFZTMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]sulfonyl}phenyl)urea
• IUPAC Traditional name: 4-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-ylsulfonyl]phenylurea
• Synonyms: N-(4-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]sulfonyl}phenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.85232
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.202988
• LogD (pH = 7.4): -0.52169347
• Log P: -0.09656938
• Molar Refractivity: 84.8195 cm^3
• Polarizability: 32.78533 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.01
• LOG S: -2.43
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 2