1-[(3aS,6aS)-5-(pyridazine-3-carbonyl)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 537795
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: N1(C(=O)c2nnccc2)C[C@H]2N(C(=O)CCSC)CC[C@H]2C1
• Canonical SMILES: CSCCC(=O)N1CC[C@@H]2[C@H]1CN(C2)C(=O)c1cccnn1
• InChI: InChI=1S/C15H20N4O2S/c1-22-8-5-14(20)19-7-4-11-9-18(10-13(11)19)15(21)12-3-2-6-16-17-12/h2-3,6,11,13H,4-5,7-10H2,1H3/t11-,13+/m0/s1
• InChIKey: COJMWOBVGIXICY-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-5-(pyridazine-3-carbonyl)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-5-(pyridazine-3-carbonyl)-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(methylsulfanyl)propan-1-one
• Synonyms: (3aS,6aS)-1-[3-(methylthio)propanoyl]-5-(pyridazin-3-ylcarbonyl)octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2826809
• LogD (pH = 7.4): -0.28267914
• Log P: -0.2826791
• Molar Refractivity: 86.8871 cm^3
• Polarizability: 32.65536 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.34
• LOG S: -1.7
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4