2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-6-methyl-4H-pyran-4-one

• ChemBase ID: 654568
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: c1(C(=O)N2CCN(C3CCCC3)CCC2)cc(=O)cc(o1)C
• Canonical SMILES: Cc1cc(=O)cc(o1)C(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C17H24N2O3/c1-13-11-15(20)12-16(22-13)17(21)19-8-4-7-18(9-10-19)14-5-2-3-6-14/h11-12,14H,2-10H2,1H3
• InChIKey: MBMVHCXEPNBDJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-6-methyl-4H-pyran-4-one
• IUPAC Traditional name: 2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-6-methylpyran-4-one
• Synonyms: 2-[(4-cyclopentyl-1,4-diazepan-1-yl)carbonyl]-6-methyl-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2851332
• LogD (pH = 7.4): 0.4886907
• Log P: 1.3230695
• Molar Refractivity: 88.0042 cm^3
• Polarizability: 32.877834 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.13
• LOG S: -2.38
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 2