8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-N-propyl-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase ID: 461601
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)NCCC)CCC2)CCc1nc[nH]c1
• Canonical SMILES: CCCNC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C18H29N5O2/c1-2-8-20-17(25)23-9-3-6-18(13-23)7-4-16(24)22(12-18)10-5-15-11-19-14-21-15/h11,14H,2-10,12-13H2,1H3,(H,19,21)(H,20,25)
• InChIKey: IDSVNXSEVPDHIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-N-propyl-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC Traditional name: 8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-N-propyl-2,8-diazaspiro[5.5]undecane-2-carboxamide
• Synonyms: 8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-N-propyl-2,8-diazaspiro[5.5]undecane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09912
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.63755846
• LogD (pH = 7.4): 0.09945733
• Log P: 0.15146321
• Molar Refractivity: 95.858 cm^3
• Polarizability: 36.884872 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.0
• LOG S: -2.59
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 5