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

• ChemBase ID: 344618
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCn2cncc2)CC1)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCCn1cncc1)C
• InChI: InChI=1S/C19H31N5O2/c1-16(2)21-18(26)23-11-6-19(7-12-23)5-4-17(25)24(14-19)10-3-9-22-13-8-20-15-22/h8,13,15-16H,3-7,9-12,14H2,1-2H3,(H,21,26)
• InChIKey: AYIRYIPMEWHART-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.376205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6008292
• LogD (pH = 7.4): -0.1366579
• Log P: -0.06799269
• Molar Refractivity: 100.9681 cm^3
• Polarizability: 38.72168 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.97
• LOG S: -2.66
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5