9-[2-(methylsulfanyl)propanoyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 535088
• Molecular Formular: C21H30N2O2S
• Molecular Mass: 374.5401
• Monoisotopic Mass: 374.20279921
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(SC)C)CC2)CCc1ccccc1
• Canonical SMILES: CSC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1)C
• InChI: InChI=1S/C21H30N2O2S/c1-17(26-2)20(25)22-14-11-21(12-15-22)10-8-19(24)23(16-21)13-9-18-6-4-3-5-7-18/h3-7,17H,8-16H2,1-2H3
• InChIKey: UEGCNFWAUSJGOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(methylsulfanyl)propanoyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[2-(methylsulfanyl)propanoyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[2-(methylthio)propanoyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.49708
• LogD (pH = 7.4): 2.4970803
• Log P: 2.4970803
• Molar Refractivity: 107.7631 cm^3
• Polarizability: 41.974052 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.11
• LOG S: -4.59
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5