7-(2-phenylpyrrolidine-1-carbonyl)-1,3-diazepane-2,4-dione

• ChemBase ID: 565284
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: N1(C(=O)C2NC(=O)NC(=O)CC2)C(c2ccccc2)CCC1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1CCCC1c1ccccc1
• InChI: InChI=1S/C16H19N3O3/c20-14-9-8-12(17-16(22)18-14)15(21)19-10-4-7-13(19)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H2,17,18,20,22)
• InChIKey: OLTGDBWJMAEVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-phenylpyrrolidine-1-carbonyl)-1,3-diazepane-2,4-dione
• IUPAC Traditional name: 7-(2-phenylpyrrolidine-1-carbonyl)-1,3-diazepane-2,4-dione
• Synonyms: 7-[(2-phenylpyrrolidin-1-yl)carbonyl]-1,3-diazepane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.581615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.59583986
• LogD (pH = 7.4): 0.59581196
• Log P: 0.5958402
• Molar Refractivity: 79.7698 cm^3
• Polarizability: 30.942553 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.99
• LOG S: -2.24
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2