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

• ChemBase ID: 461398
• Molecular Formular: C21H27N5O4
• Molecular Mass: 413.47018
• Monoisotopic Mass: 413.20630437
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@H](Cc1nc[nH]c1)N)CC2)CCOc1ccccc1
• Canonical SMILES: O=C1OC2(CN1CCOc1ccccc1)CCN(CC2)C(=O)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C21H27N5O4/c22-18(12-16-13-23-15-24-16)19(27)25-8-6-21(7-9-25)14-26(20(28)30-21)10-11-29-17-4-2-1-3-5-17/h1-5,13,15,18H,6-12,14,22H2,(H,23,24)/t18-/m0/s1
• InChIKey: HINKDSOOZNSFIW-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09211
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7867155
• LogD (pH = 7.4): -0.67908657
• Log P: -0.10133705
• Molar Refractivity: 108.9276 cm^3
• Polarizability: 42.73265 Å^3
• Polar Surface Area: 113.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.0
• LOG S: -3.07
• Polar Surface Area: 113.78 Å^2
• Rotatable Bonds: 7