9-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 715796
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@H](Cc1nc[nH]c1)N)CC2)CC=C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)[C@H](Cc2c[nH]cn2)N)CCC1=O
• InChI: InChI=1S/C18H27N5O2/c1-2-7-23-12-18(4-3-16(23)24)5-8-22(9-6-18)17(25)15(19)10-14-11-20-13-21-14/h2,11,13,15H,1,3-10,12,19H2,(H,20,21)/t15-/m0/s1
• InChIKey: BOBXDGISOHMKBL-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-allyl-9-L-histidyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4402082
• LogD (pH = 7.4): -1.3325789
• Log P: -0.7548289
• Molar Refractivity: 95.4337 cm^3
• Polarizability: 37.022194 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: -0.13
• LOG S: -2.92
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 5