1-(cyclopent-3-ene-1-carbonyl)-4-[(2-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-6-ol

• ChemBase ID: 449689
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: N1(C(=O)C2CC=CC2)CC(CN(Cc2nc([nH]c2)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C1CC=CC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C16H24N4O2/c1-12-17-8-14(18-12)9-19-6-7-20(11-15(21)10-19)16(22)13-4-2-3-5-13/h2-3,8,13,15,21H,4-7,9-11H2,1H3,(H,17,18)
• InChIKey: BUNCQRZOWIEUQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopent-3-ene-1-carbonyl)-4-[(2-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(cyclopent-3-ene-1-carbonyl)-4-[(2-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-6-ol
• Synonyms: 1-(cyclopent-3-en-1-ylcarbonyl)-4-[(2-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.405827
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6613222
• LogD (pH = 7.4): -0.3715767
• Log P: -0.24859995
• Molar Refractivity: 85.4756 cm^3
• Polarizability: 32.668488 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.8
• LOG S: -2.05
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3