2-(3-methylbutyl)-8-[3-(methylsulfanyl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 689304
• Molecular Formular: C18H32N2O2S
• Molecular Mass: 340.52388
• Monoisotopic Mass: 340.21844927
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCSC)CCC2)CCC(C)C
• Canonical SMILES: CSCCC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C18H32N2O2S/c1-15(2)6-11-20-14-18(9-5-16(20)21)8-4-10-19(13-18)17(22)7-12-23-3/h15H,4-14H2,1-3H3
• InChIKey: FARKUBODQWNQOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutyl)-8-[3-(methylsulfanyl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-methylbutyl)-8-[3-(methylsulfanyl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methylbutyl)-8-[3-(methylthio)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1265752
• LogD (pH = 7.4): 2.126576
• Log P: 2.126576
• Molar Refractivity: 96.7708 cm^3
• Polarizability: 37.902245 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.86
• LOG S: -4.12
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6