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

• ChemBase ID: 554986
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)CCN2C)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)S(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C18H25N3O3S/c1-20-9-8-14-11-21(12-17(14)20)25(23,24)16-7-2-4-13(10-16)18(22)19-15-5-3-6-15/h2,4,7,10,14-15,17H,3,5-6,8-9,11-12H2,1H3,(H,19,22)/t14-,17+/m0/s1
• InChIKey: BHDBLJKVODIZSS-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.113249
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.070072
• LogD (pH = 7.4): 0.5921741
• Log P: 0.98371536
• Molar Refractivity: 97.0671 cm^3
• Polarizability: 38.052307 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -3.28
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3