2-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}-N-(prop-2-en-1-yl)aniline

• ChemBase ID: 367520
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: C(=O)(N1CC2(CN(CC2)C)CCC1)c1c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N1CCCC2(C1)CCN(C2)C
• InChI: InChI=1S/C19H27N3O/c1-3-11-20-17-8-5-4-7-16(17)18(23)22-12-6-9-19(15-22)10-13-21(2)14-19/h3-5,7-8,20H,1,6,9-15H2,2H3
• InChIKey: NEUUOFZMOZLOCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}-N-(prop-2-en-1-yl)aniline
• IUPAC Traditional name: 2-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}-N-(prop-2-en-1-yl)aniline
• Synonyms: N-allyl-2-[(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)carbonyl]aniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.931898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5330744
• LogD (pH = 7.4): 1.0563412
• Log P: 2.6730485
• Molar Refractivity: 97.0679 cm^3
• Polarizability: 36.23409 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.58
• LOG S: -3.69
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4