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

• ChemBase ID: 680302
• Molecular Formular: C20H33N5O2
• Molecular Mass: 375.50832
• Monoisotopic Mass: 375.26342532
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCn2cncc2)CC1)NC(C)(C)C
• Canonical SMILES: O=C1CCC2(CN1CCCn1cncc1)CCN(CC2)C(=O)NC(C)(C)C
• InChI: InChI=1S/C20H33N5O2/c1-19(2,3)22-18(27)24-12-7-20(8-13-24)6-5-17(26)25(15-20)11-4-10-23-14-9-21-16-23/h9,14,16H,4-8,10-13,15H2,1-3H3,(H,22,27)
• InChIKey: OHWTXTJOAQCDMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 0.21258397
• Molar Refractivity: 105.6063 cm^3
• Polarizability: 40.558746 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.319113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32025263
• LogD (pH = 7.4): 0.14391877

供应商提供(Chembridge)

• Log P: 1.32
• LOG S: -3.06
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1