1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-4-(furan-2-ylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 690482
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(n(C2CC2)ccn1)CN1CC(C(=O)O)CN(Cc2occc2)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)Cc1ccco1)Cc1nccn1C1CC1
• InChI: InChI=1S/C18H24N4O3/c23-18(24)14-10-20(12-16-2-1-9-25-16)7-8-21(11-14)13-17-19-5-6-22(17)15-3-4-15/h1-2,5-6,9,14-15H,3-4,7-8,10-13H2,(H,23,24)
• InChIKey: BGTFTZUBJQQWAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-4-(furan-2-ylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-[(1-cyclopropylimidazol-2-yl)methyl]-4-(furan-2-ylmethyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-4-(2-furylmethyl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6105149
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.251555
• LogD (pH = 7.4): -1.8683375
• Log P: -1.8693658
• Molar Refractivity: 92.8849 cm^3
• Polarizability: 35.907692 Å^3
• Polar Surface Area: 74.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.72
• LOG S: -4.4
• Polar Surface Area: 74.74 Å^2
• Rotatable Bonds: 6