1-{3-[(3S)-3-(dimethylamino)azepan-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase ID: 569662
• Molecular Formular: C15H27N3O2
• Molecular Mass: 281.39378
• Monoisotopic Mass: 281.21032712
• SMILES: N1(C(=O)CCN2C(=O)CCC2)C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)CCN1CCCC1=O)C
• InChI: InChI=1S/C15H27N3O2/c1-16(2)13-6-3-4-9-18(12-13)15(20)8-11-17-10-5-7-14(17)19/h13H,3-12H2,1-2H3/t13-/m0/s1
• InChIKey: SCWQDRBXNQVTDD-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3S)-3-(dimethylamino)azepan-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{3-[(3S)-3-(dimethylamino)azepan-1-yl]-3-oxopropyl}pyrrolidin-2-one
• Synonyms: 1-{3-[(3S)-3-(dimethylamino)azepan-1-yl]-3-oxopropyl}pyrrolidin-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 0.2
• LOG S: -2.73
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3

JChem

• LogD (pH = 5.5): -3.272412
• LogD (pH = 7.4): -1.6787617
• Log P: -0.07174995
• Molar Refractivity: 79.3855 cm^3
• Polarizability: 30.849308 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0