3-({3-azaspiro[5.5]undecan-9-yl}amino)-N-(2,4-dimethylphenyl)propanamide

• ChemBase ID: 342262
• Molecular Formular: C21H33N3O
• Molecular Mass: 343.50622
• Monoisotopic Mass: 343.26236269
• SMILES: N(c1c(cc(cc1)C)C)C(=O)CCNC1CCC2(CC1)CCNCC2
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CCNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C21H33N3O/c1-16-3-4-19(17(2)15-16)24-20(25)7-12-23-18-5-8-21(9-6-18)10-13-22-14-11-21/h3-4,15,18,22-23H,5-14H2,1-2H3,(H,24,25)
• InChIKey: OCEKXXZRDFILHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-azaspiro[5.5]undecan-9-yl}amino)-N-(2,4-dimethylphenyl)propanamide
• IUPAC Traditional name: 3-{3-azaspiro[5.5]undecan-9-ylamino}-N-(2,4-dimethylphenyl)propanamide
• Synonyms: N~3~-3-azaspiro[5.5]undec-9-yl-N~1~-(2,4-dimethylphenyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673525
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.223367
• LogD (pH = 7.4): -2.0957575
• Log P: 3.2296548
• Molar Refractivity: 105.1052 cm^3
• Polarizability: 40.608494 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.35
• LOG S: -4.57
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 5