9-[2-(methylsulfanyl)pyridine-3-carbonyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 835874
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: C(=O)(c1c(nccc1)SC)N1CCC2(CN(C(=O)CC2)CC=C)CC1
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)c2cccnc2SC)CCC1=O
• InChI: InChI=1S/C19H25N3O2S/c1-3-11-22-14-19(7-6-16(22)23)8-12-21(13-9-19)18(24)15-5-4-10-20-17(15)25-2/h3-5,10H,1,6-9,11-14H2,2H3
• InChIKey: YCADBXYHIBCNQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(methylsulfanyl)pyridine-3-carbonyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[2-(methylsulfanyl)pyridine-3-carbonyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-allyl-9-{[2-(methylthio)pyridin-3-yl]carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8917574
• LogD (pH = 7.4): 1.8920301
• Log P: 1.8920337
• Molar Refractivity: 102.1701 cm^3
• Polarizability: 38.78135 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.48
• LOG S: -3.08
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4