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

• ChemBase ID: 391685
• Molecular Formular: C21H31N3O2S
• Molecular Mass: 389.55474
• Monoisotopic Mass: 389.21369825
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C21H31N3O2S/c1-16(2)8-13-23-14-21(10-7-18(23)25)9-5-12-24(15-21)20(26)17-6-4-11-22-19(17)27-3/h4,6,11,16H,5,7-10,12-15H2,1-3H3
• InChIKey: PBXQEHHANGHDDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutyl)-8-[2-(methylsulfanyl)pyridine-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-methylbutyl)-8-[2-(methylsulfanyl)pyridine-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methylbutyl)-8-{[2-(methylthio)-3-pyridinyl]carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.927333
• LogD (pH = 7.4): 2.9276059
• Log P: 2.9276094
• Molar Refractivity: 111.2756 cm^3
• Polarizability: 42.70367 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.72
• LOG S: -4.36
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5