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

• ChemBase ID: 781012
• Molecular Formular: C19H31N5O3
• Molecular Mass: 377.48114
• Monoisotopic Mass: 377.24268988
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@H](Cc1nc[nH]c1)N)CC2)CC(CC)CC
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)[C@H](Cc1c[nH]cn1)N)CC
• InChI: InChI=1S/C19H31N5O3/c1-3-14(4-2)11-24-12-19(27-18(24)26)5-7-23(8-6-19)17(25)16(20)9-15-10-21-13-22-15/h10,13-14,16H,3-9,11-12,20H2,1-2H3,(H,21,22)/t16-/m0/s1
• InChIKey: QYVIFZNMPCXWDJ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2973247
• LogD (pH = 7.4): -0.18969567
• Log P: 0.38805383
• Molar Refractivity: 101.3216 cm^3
• Polarizability: 39.817753 Å^3
• Polar Surface Area: 104.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.56
• LOG S: -3.28
• Polar Surface Area: 104.55 Å^2
• Rotatable Bonds: 7