4-{8-benzyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N-methyl-4-oxobutanamide

• ChemBase ID: 594860
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCC(=O)NC)CCC2)Cc1ccccc1
• Canonical SMILES: CNC(=O)CCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H29N3O3/c1-22-18(25)8-9-19(26)23-13-5-11-21(15-23)12-10-20(27)24(16-21)14-17-6-3-2-4-7-17/h2-4,6-7H,5,8-16H2,1H3,(H,22,25)
• InChIKey: MSZFIIVEDUEIRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{8-benzyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N-methyl-4-oxobutanamide
• IUPAC Traditional name: 4-{8-benzyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N-methyl-4-oxobutanamide
• Synonyms: 4-(8-benzyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)-N-methyl-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9359255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42358357
• LogD (pH = 7.4): 0.42358392
• Log P: 0.42358392
• Molar Refractivity: 103.4922 cm^3
• Polarizability: 40.125126 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.75
• LOG S: -2.55
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5