1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-4-(2-methylpropyl)-1,4-diazepan-5-one

• ChemBase ID: 584503
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: c1(C(=O)N2CCC(=O)N(CC2)CC(C)C)c(cc([nH]1)C)C
• Canonical SMILES: CC(CN1CCN(CCC1=O)C(=O)c1[nH]c(cc1C)C)C
• InChI: InChI=1S/C16H25N3O2/c1-11(2)10-19-8-7-18(6-5-14(19)20)16(21)15-12(3)9-13(4)17-15/h9,11,17H,5-8,10H2,1-4H3
• InChIKey: BMJLHBQRDXUXQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-4-(2-methylpropyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-4-(2-methylpropyl)-1,4-diazepan-5-one
• Synonyms: 1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-4-isobutyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.075662
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4122897
• LogD (pH = 7.4): 1.41229
• Log P: 1.41229
• Molar Refractivity: 83.9318 cm^3
• Polarizability: 31.463245 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.34
• LOG S: -3.2
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2