1-[(3aS,6aS)-5-[3-(pyridin-3-yl)propanoyl]-octahydropyrrolo[3,4-b]pyrrol-1-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 628429
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: N1([C@@H]2CN(C(=O)CCc3cnccc3)C[C@@H]2CC1)C(=O)CCSC
• Canonical SMILES: CSCCC(=O)N1CC[C@@H]2[C@H]1CN(C2)C(=O)CCc1cccnc1
• InChI: InChI=1S/C18H25N3O2S/c1-24-10-7-18(23)21-9-6-15-12-20(13-16(15)21)17(22)5-4-14-3-2-8-19-11-14/h2-3,8,11,15-16H,4-7,9-10,12-13H2,1H3/t15-,16+/m0/s1
• InChIKey: AETYXYZBYYMZJA-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-5-[3-(pyridin-3-yl)propanoyl]-octahydropyrrolo[3,4-b]pyrrol-1-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-5-[3-(pyridin-3-yl)propanoyl]-hexahydropyrrolo[3,4-b]pyrrol-1-yl]-3-(methylsulfanyl)propan-1-one
• Synonyms: (3aS,6aS)-1-[3-(methylthio)propanoyl]-5-(3-pyridin-3-ylpropanoyl)octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.64406264
• LogD (pH = 7.4): 0.73465234
• Log P: 0.73597455
• Molar Refractivity: 96.0482 cm^3
• Polarizability: 37.394268 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.73
• LOG S: -1.06
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6