9-(2-amino-2-methylpropanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 746307
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(N)(C)C)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)C(N)(C)C
• InChI: InChI=1S/C18H29N5O2/c1-17(2,19)16(25)22-9-6-18(7-10-22)5-3-15(24)23(12-18)8-4-14-11-20-13-21-14/h11,13H,3-10,12,19H2,1-2H3,(H,20,21)
• InChIKey: VCUUNYQTXXIOKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-amino-2-methylpropanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2-amino-2-methylpropanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(2-methylalanyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101832
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.266074
• LogD (pH = 7.4): -2.0016093
• Log P: -0.69650483
• Molar Refractivity: 95.7329 cm^3
• Polarizability: 37.266785 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.3
• LOG S: -2.79
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 4