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

• ChemBase ID: 654865
• Molecular Formular: C21H35N5O2
• Molecular Mass: 389.5349
• Monoisotopic Mass: 389.27907539
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCn2cncc2)CC1)N[C@@H](C(C)C)C
• Canonical SMILES: C[C@H](C(C)C)NC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCCn1ccnc1
• InChI: InChI=1S/C21H35N5O2/c1-17(2)18(3)23-20(28)25-12-7-21(8-13-25)6-5-19(27)26(15-21)11-4-10-24-14-9-22-16-24/h9,14,16-18H,4-8,10-13,15H2,1-3H3,(H,23,28)/t18-/m1/s1
• InChIKey: CUFYMQSTXGXJMA-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.434242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2866655
• LogD (pH = 7.4): 0.7508373
• Log P: 0.81950253
• Molar Refractivity: 109.9637 cm^3
• Polarizability: 42.39657 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: 1.85
• LOG S: -3.62
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6