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

• ChemBase ID: 413772
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@H](Cc1nc[nH]c1)N)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)[C@H](Cc1c[nH]cn1)N)C
• InChI: InChI=1S/C19H29N5O2/c1-14(2)3-6-24-12-19(10-17(24)25)4-7-23(8-5-19)18(26)16(20)9-15-11-21-13-22-15/h3,11,13,16H,4-10,12,20H2,1-2H3,(H,21,22)/t16-/m0/s1
• InChIKey: RJTHCCJXZNALMU-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-L-histidyl-2-(3-methylbut-2-en-1-yl)-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): -3.2547808
• LogD (pH = 7.4): -1.1471512
• Log P: -0.56940126
• Molar Refractivity: 100.7882 cm^3
• Polarizability: 38.860184 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: 0.72
• LOG S: -2.44
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 5