2-methyl-9-[(5-phenylthiophen-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 787147
• Molecular Formular: C21H26N2OS
• Molecular Mass: 354.50894
• Monoisotopic Mass: 354.17658446
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1sc(cc1)c1ccccc1)CC2)C
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C21H26N2OS/c1-22-16-21(10-9-20(22)24)11-13-23(14-12-21)15-18-7-8-19(25-18)17-5-3-2-4-6-17/h2-8H,9-16H2,1H3
• InChIKey: ORVYYKJHLKEUFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-9-[(5-phenylthiophen-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-methyl-9-[(5-phenylthiophen-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-methyl-9-[(5-phenyl-2-thienyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.026679935
• LogD (pH = 7.4): 1.4474558
• Log P: 3.3559988
• Molar Refractivity: 103.573 cm^3
• Polarizability: 41.49162 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.54
• LOG S: -4.81
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3