1-(1H-imidazol-4-ylmethyl)-4-[(propan-2-yl)carbamoyl]-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 516170
• Molecular Formular: C14H23N5O3
• Molecular Mass: 309.36412
• Monoisotopic Mass: 309.18008962
• SMILES: C(=O)(N1CC(C(=O)O)CN(Cc2nc[nH]c2)CC1)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CCN(CC(C1)C(=O)O)Cc1nc[nH]c1)C
• InChI: InChI=1S/C14H23N5O3/c1-10(2)17-14(22)19-4-3-18(6-11(7-19)13(20)21)8-12-5-15-9-16-12/h5,9-11H,3-4,6-8H2,1-2H3,(H,15,16)(H,17,22)(H,20,21)
• InChIKey: RXLGEBZVPZBIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-4-ylmethyl)-4-[(propan-2-yl)carbamoyl]-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(1H-imidazol-4-ylmethyl)-4-(isopropylcarbamoyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(1H-imidazol-4-ylmethyl)-4-[(isopropylamino)carbonyl]-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.264866
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6382527
• LogD (pH = 7.4): -3.1575954
• Log P: -2.666562
• Molar Refractivity: 80.9363 cm^3
• Polarizability: 31.125973 Å^3
• Polar Surface Area: 101.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.55
• LOG S: -2.3
• Polar Surface Area: 101.56 Å^2
• Rotatable Bonds: 4