1-[3-(4-methanesulfonyl-1,4-diazepan-1-yl)-3-oxopropyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 788488
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCn2c(=O)cccc2C)CCC1)C
• Canonical SMILES: O=C(N1CCCN(CC1)S(=O)(=O)C)CCn1c(C)cccc1=O
• InChI: InChI=1S/C15H23N3O4S/c1-13-5-3-6-15(20)18(13)10-7-14(19)16-8-4-9-17(12-11-16)23(2,21)22/h3,5-6H,4,7-12H2,1-2H3
• InChIKey: HYYIJJRNQUBIOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-methanesulfonyl-1,4-diazepan-1-yl)-3-oxopropyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-[3-(4-methanesulfonyl-1,4-diazepan-1-yl)-3-oxopropyl]-6-methylpyridin-2-one
• Synonyms: 6-methyl-1-{3-[4-(methylsulfonyl)-1,4-diazepan-1-yl]-3-oxopropyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5729713
• LogD (pH = 7.4): -1.5729713
• Log P: -1.5729713
• Molar Refractivity: 89.9484 cm^3
• Polarizability: 34.221794 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.0
• LOG S: -3.0
• Polar Surface Area: 79.69 Å^2
• Rotatable Bonds: 3