N-(3-cyanophenyl)-2,8-diazaspiro[4.5]decane-2-carboxamide

• ChemBase ID: 564463
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: C(=O)(N1CC2(CC1)CCNCC2)Nc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1CCC2(C1)CCNCC2
• InChI: InChI=1S/C16H20N4O/c17-11-13-2-1-3-14(10-13)19-15(21)20-9-6-16(12-20)4-7-18-8-5-16/h1-3,10,18H,4-9,12H2,(H,19,21)
• InChIKey: FRZIQHMVYLYNOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyanophenyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
• IUPAC Traditional name: N-(3-cyanophenyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
• Synonyms: N-(3-cyanophenyl)-2,8-diazaspiro[4.5]decane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.057075
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.030314
• LogD (pH = 7.4): -1.3428956
• Log P: 1.1896858
• Molar Refractivity: 82.7536 cm^3
• Polarizability: 31.132156 Å^3
• Polar Surface Area: 68.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.41
• LOG S: -2.74
• Polar Surface Area: 68.16 Å^2
• Rotatable Bonds: 1