1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 771456
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CC(C(=O)O)CNCC1
• Canonical SMILES: OC(=O)C1CNCCN(C1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C16H26N4O2/c21-16(22)13-8-17-5-6-20(10-13)11-14-9-18-15(19-14)7-12-3-1-2-4-12/h9,12-13,17H,1-8,10-11H2,(H,18,19)(H,21,22)
• InChIKey: MGLAHQHEIOCKNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5621977
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6081188
• LogD (pH = 7.4): -1.5690107
• Log P: -1.5122404
• Molar Refractivity: 84.2466 cm^3
• Polarizability: 33.117496 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.52
• LOG S: -3.95
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 5