8-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]-2-benzyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 840261
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@H](Cc1nc[nH]c1)N)CC2)Cc1ccccc1
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1CCC2(CC1)CC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H27N5O2/c22-18(10-17-12-23-15-24-17)20(28)25-8-6-21(7-9-25)11-19(27)26(14-21)13-16-4-2-1-3-5-16/h1-5,12,15,18H,6-11,13-14,22H2,(H,23,24)/t18-/m0/s1
• InChIKey: BKPMACSIXHKVBE-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]-2-benzyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]-2-benzyl-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-benzyl-8-L-histidyl-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8915536
• LogD (pH = 7.4): -0.7839242
• Log P: -0.20617424
• Molar Refractivity: 106.2826 cm^3
• Polarizability: 41.321884 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.47
• LOG S: -2.38
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 5