N-(4-chloro-2-methylphenyl)-3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 705026
• Molecular Formular: C20H26ClN3O2
• Molecular Mass: 375.89234
• Monoisotopic Mass: 375.17135477
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC=C)CC1)Nc1c(cc(cc1)Cl)C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)Nc2ccc(cc2C)Cl)CCC1=O
• InChI: InChI=1S/C20H26ClN3O2/c1-3-10-24-14-20(7-6-18(24)25)8-11-23(12-9-20)19(26)22-17-5-4-16(21)13-15(17)2/h3-5,13H,1,6-12,14H2,2H3,(H,22,26)
• InChIKey: MLOBWAGMXKWXMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2-methylphenyl)-3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: N-(4-chloro-2-methylphenyl)-3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: 2-allyl-N-(4-chloro-2-methylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0580218
• LogD (pH = 7.4): 3.0580218
• Log P: 3.058022
• Molar Refractivity: 105.5619 cm^3
• Polarizability: 39.74887 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.57007

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.3
• LOG S: -4.76
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3