2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-N-propyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 833490
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)NCCC)CC2)CCc1nc[nH]c1
• Canonical SMILES: CCCNC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C18H29N5O2/c1-2-8-20-17(25)22-10-6-18(7-11-22)5-3-16(24)23(13-18)9-4-15-12-19-14-21-15/h12,14H,2-11,13H2,1H3,(H,19,21)(H,20,25)
• InChIKey: YBMADGLJUMZMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-N-propyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: 2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-N-propyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-N-propyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.48
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 0.87

JChem

• Molar Refractivity: 96.012 cm^3
• Polarizability: 36.884872 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.099743
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7934652
• LogD (pH = 7.4): -0.056450117
• Log P: -0.0044442513