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

• ChemBase ID: 783207
• Molecular Formular: C20H33N5O2
• Molecular Mass: 375.50832
• Monoisotopic Mass: 375.26342532
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCn2cncc2)CC1)NC(CC)C
• Canonical SMILES: CCC(NC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCCn1ccnc1)C
• InChI: InChI=1S/C20H33N5O2/c1-3-17(2)22-19(27)24-12-7-20(8-13-24)6-5-18(26)25(15-20)11-4-10-23-14-9-21-16-23/h9,14,16-17H,3-8,10-13,15H2,1-2H3,(H,22,27)
• InChIKey: JBORAYVIFSHPPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.407066
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07830698
• LogD (pH = 7.4): 0.3858645
• Log P: 0.4545297
• Molar Refractivity: 105.4921 cm^3
• Polarizability: 40.558746 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.51
• LOG S: -3.23
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6