1-{8-benzyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl}cyclopropane-1-carboxamide

• ChemBase ID: 859309
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C1(C(=O)N2CC3(CN(C(=O)CC3)Cc3ccccc3)CCC2)(CC1)C(=O)N
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccc1)CCCN(C2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C21H27N3O3/c22-18(26)21(10-11-21)19(27)23-12-4-8-20(14-23)9-7-17(25)24(15-20)13-16-5-2-1-3-6-16/h1-3,5-6H,4,7-15H2,(H2,22,26)
• InChIKey: BZXPGYIJKZLVAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-benzyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl}cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-{8-benzyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl}cyclopropane-1-carboxamide
• Synonyms: 1-[(8-benzyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)carbonyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.954069
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.90254813
• LogD (pH = 7.4): 0.90254825
• Log P: 0.90254825
• Molar Refractivity: 101.3196 cm^3
• Polarizability: 39.401875 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.24
• LOG S: -3.41
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 4