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

• ChemBase ID: 840334
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: N1(C(=O)c2ccc(NC)cc2)CC2(CC1)CNCCC2
• Canonical SMILES: CNc1ccc(cc1)C(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C16H23N3O/c1-17-14-5-3-13(4-6-14)15(20)19-10-8-16(12-19)7-2-9-18-11-16/h3-6,17-18H,2,7-12H2,1H3
• InChIKey: XEAOVDSVYDQJQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3210864
• LogD (pH = 7.4): -1.7008834
• Log P: 0.9087507
• Molar Refractivity: 82.6105 cm^3
• Polarizability: 30.941267 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: 0.78
• LOG S: -1.86
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2