4-({3-azaspiro[5.5]undecan-9-yl}amino)-N,N-dimethylbutanamide

• ChemBase ID: 787412
• Molecular Formular: C16H31N3O
• Molecular Mass: 281.43684
• Monoisotopic Mass: 281.24671263
• SMILES: C(=O)(N(C)C)CCCNC1CCC2(CC1)CCNCC2
• Canonical SMILES: CN(C(=O)CCCNC1CCC2(CC1)CCNCC2)C
• InChI: InChI=1S/C16H31N3O/c1-19(2)15(20)4-3-11-18-14-5-7-16(8-6-14)9-12-17-13-10-16/h14,17-18H,3-13H2,1-2H3
• InChIKey: UHBKJOVVTSHDES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-azaspiro[5.5]undecan-9-yl}amino)-N,N-dimethylbutanamide
• IUPAC Traditional name: 4-{3-azaspiro[5.5]undecan-9-ylamino}-N,N-dimethylbutanamide
• Synonyms: 4-(3-azaspiro[5.5]undec-9-ylamino)-N,N-dimethylbutanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.7711825
• LogD (pH = 7.4): -5.0536876
• Log P: 0.6975808
• Molar Refractivity: 83.1161 cm^3
• Polarizability: 33.00592 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.81
• LOG S: -1.95
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5