(2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase ID: 693081
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: C(=O)(N1CCN(CCC1)CCCc1ccccc1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C20H29N5O/c21-19(14-18-15-22-16-23-18)20(26)25-11-5-10-24(12-13-25)9-4-8-17-6-2-1-3-7-17/h1-3,6-7,15-16,19H,4-5,8-14,21H2,(H,22,23)/t19-/m0/s1
• InChIKey: CNCXVDJEDKMIEU-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC Traditional name: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-1-one
• Synonyms: (2S)-3-(1H-imidazol-4-yl)-1-oxo-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-propanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09212
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.2995024
• LogD (pH = 7.4): -0.5431207
• Log P: 0.9941603
• Molar Refractivity: 103.993 cm^3
• Polarizability: 40.452892 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -3.18
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 7