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

• ChemBase ID: 460004
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: C(=O)(N1CCN(c2ccccc2)CCC1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: N[C@H](C(=O)N1CCCN(CC1)c1ccccc1)Cc1nc[nH]c1
• InChI: InChI=1S/C17H23N5O/c18-16(11-14-12-19-13-20-14)17(23)22-8-4-7-21(9-10-22)15-5-2-1-3-6-15/h1-3,5-6,12-13,16H,4,7-11,18H2,(H,19,20)/t16-/m0/s1
• InChIKey: NKDGBVUFYJICBW-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3413193
• LogD (pH = 7.4): -0.15131359
• Log P: 0.4275775
• Molar Refractivity: 90.5229 cm^3
• Polarizability: 34.61433 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.5
• LOG S: -1.91
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 4