2-butyl-8-[2-(propan-2-ylsulfanyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 370526
• Molecular Formular: C18H32N2O2S
• Molecular Mass: 340.52388
• Monoisotopic Mass: 340.21844927
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CSC(C)C)CCC2)CCCC
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)CSC(C)C)CCC1=O
• InChI: InChI=1S/C18H32N2O2S/c1-4-5-10-19-13-18(9-7-16(19)21)8-6-11-20(14-18)17(22)12-23-15(2)3/h15H,4-14H2,1-3H3
• InChIKey: LWQGDRRSHVOXPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-8-[2-(propan-2-ylsulfanyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-butyl-8-[2-(isopropylsulfanyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-butyl-8-[(isopropylthio)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.960815
• LogD (pH = 7.4): 1.9608153
• Log P: 1.9608153
• Molar Refractivity: 96.887 cm^3
• Polarizability: 37.90703 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: 3.17
• LOG S: -4.39
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6