3-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}aniline

• ChemBase ID: 674671
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: N1(C(=O)c2cc(N)ccc2)CC2(CN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)C(=O)c1cccc(c1)N
• InChI: InChI=1S/C16H23N3O/c1-18-9-7-16(11-18)6-3-8-19(12-16)15(20)13-4-2-5-14(17)10-13/h2,4-5,10H,3,6-9,11-12,17H2,1H3
• InChIKey: QGDNNZCULLMWGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}aniline
• IUPAC Traditional name: 3-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}aniline
• Synonyms: 3-[(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)carbonyl]aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2134285
• LogD (pH = 7.4): -0.61801416
• Log P: 0.9900946
• Molar Refractivity: 82.4118 cm^3
• Polarizability: 30.942835 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.38
• LOG S: -1.52
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1