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

• ChemBase ID: 837830
• Molecular Formular: C15H22N4O4
• Molecular Mass: 322.35958
• Monoisotopic Mass: 322.1641052
• SMILES: c1(n(C2CC2)ccn1)CN1CC(C(=O)O)CN(C(=O)CO)CC1
• Canonical SMILES: OCC(=O)N1CCN(CC(C1)C(=O)O)Cc1nccn1C1CC1
• InChI: InChI=1S/C15H22N4O4/c20-10-14(21)18-6-5-17(7-11(8-18)15(22)23)9-13-16-3-4-19(13)12-1-2-12/h3-4,11-12,20H,1-2,5-10H2,(H,22,23)
• InChIKey: DUFQVDWWNITUAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.06853
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3975868
• LogD (pH = 7.4): -4.132841
• Log P: -3.376011
• Molar Refractivity: 81.8548 cm^3
• Polarizability: 31.675934 Å^3
• Polar Surface Area: 98.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.95
• LOG S: -2.05
• Polar Surface Area: 98.9 Å^2
• Rotatable Bonds: 5