1-[4-(1H-imidazol-1-yl)butanoyl]-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 602658
• Molecular Formular: C13H20N4O3
• Molecular Mass: 280.3229
• Monoisotopic Mass: 280.15354052
• SMILES: N1(C(=O)CCCn2cncc2)CC(C(=O)O)CNCC1
• Canonical SMILES: OC(=O)C1CNCCN(C1)C(=O)CCCn1cncc1
• InChI: InChI=1S/C13H20N4O3/c18-12(2-1-5-16-6-3-15-10-16)17-7-4-14-8-11(9-17)13(19)20/h3,6,10-11,14H,1-2,4-5,7-9H2,(H,19,20)
• InChIKey: MBCJHWGDLPYHIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-imidazol-1-yl)butanoyl]-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-[4-(imidazol-1-yl)butanoyl]-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-[4-(1H-imidazol-1-yl)butanoyl]-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3956218
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.0976777
• LogD (pH = 7.4): -3.4737496
• Log P: -3.4895275
• Molar Refractivity: 72.6604 cm^3
• Polarizability: 28.141926 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.95
• LOG S: -1.74
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5