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

• ChemBase ID: 686149
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@H](Cc1nc[nH]c1)N)CC2)Cc1ccccc1
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H29N5O2/c23-19(12-18-13-24-16-25-18)21(29)26-10-8-22(9-11-26)7-6-20(28)27(15-22)14-17-4-2-1-3-5-17/h1-5,13,16,19H,6-12,14-15,23H2,(H,24,25)/t19-/m0/s1
• InChIKey: JUQRBFOVSZULCB-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]-2-benzyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]-2-benzyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-benzyl-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): -2.4469848
• LogD (pH = 7.4): -0.33935556
• Log P: 0.23839442
• Molar Refractivity: 110.8836 cm^3
• Polarizability: 43.161793 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: 0.69
• LOG S: -2.67
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 5