1-[(3aS,6aS)-5-(4-cyclopentylpyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrol-1-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 406431
• Molecular Formular: C19H28N4OS
• Molecular Mass: 360.51682
• Monoisotopic Mass: 360.19838254
• SMILES: N1([C@@H]2CN(c3nc(C4CCCC4)ccn3)C[C@@H]2CC1)C(=O)CCSC
• Canonical SMILES: CSCCC(=O)N1CC[C@@H]2[C@H]1CN(C2)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C19H28N4OS/c1-25-11-8-18(24)23-10-7-15-12-22(13-17(15)23)19-20-9-6-16(21-19)14-4-2-3-5-14/h6,9,14-15,17H,2-5,7-8,10-13H2,1H3/t15-,17+/m0/s1
• InChIKey: AWORLXULZDEIFL-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.8945436
• Molar Refractivity: 102.9125 cm^3
• Polarizability: 39.308205 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8857207
• LogD (pH = 7.4): 2.8944316

供应商提供(Chembridge)

• Log P: 3.3
• LOG S: -4.65
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0