2-{2,7-diazaspiro[4.5]decane-7-carbonyl}-N,4-dimethylaniline

• ChemBase ID: 489040
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: C(=O)(c1c(ccc(c1)C)NC)N1CC2(CNCC2)CCC1
• Canonical SMILES: CNc1ccc(cc1C(=O)N1CCCC2(C1)CNCC2)C
• InChI: InChI=1S/C17H25N3O/c1-13-4-5-15(18-2)14(10-13)16(21)20-9-3-6-17(12-20)7-8-19-11-17/h4-5,10,18-19H,3,6-9,11-12H2,1-2H3
• InChIKey: ZHQHVYLNDMSORV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,7-diazaspiro[4.5]decane-7-carbonyl}-N,4-dimethylaniline
• IUPAC Traditional name: 2-{2,7-diazaspiro[4.5]decane-7-carbonyl}-N,4-dimethylaniline
• Synonyms: 2-(2,7-diazaspiro[4.5]dec-7-ylcarbonyl)-N,4-dimethylaniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.169738
• LogD (pH = 7.4): -1.020937
• Log P: 2.0721722
• Molar Refractivity: 87.6517 cm^3
• Polarizability: 32.70751 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.75
• LOG S: -2.79
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2