4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 618619
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: C1(C(=O)N2CCN(C(=O)C)CCC2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C18H24N4O3/c1-14(23)20-6-3-7-21(9-8-20)18(25)16-10-17(24)22(13-16)12-15-4-2-5-19-11-15/h2,4-5,11,16H,3,6-10,12-13H2,1H3
• InChIKey: HQNNBYZTCSCEDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• Synonyms: 4-[(4-acetyl-1,4-diazepan-1-yl)carbonyl]-1-(3-pyridinylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.768372
• LogD (pH = 7.4): -1.6971071
• Log P: -1.6960974
• Molar Refractivity: 92.4985 cm^3
• Polarizability: 35.574203 Å^3
• Polar Surface Area: 73.82 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: -1.15
• LOG S: -0.74
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 3