1-{9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 475274
• Molecular Formular: C19H32N4O2S
• Molecular Mass: 380.54798
• Monoisotopic Mass: 380.22459728
• SMILES: c1(c(nn(c1)C)C)CN1CCC2(C(CN(C(=O)CSC)CC2)CO)CC1
• Canonical SMILES: CSCC(=O)N1CCC2(C(C1)CO)CCN(CC2)Cc1cn(nc1C)C
• InChI: InChI=1S/C19H32N4O2S/c1-15-16(10-21(2)20-15)11-22-7-4-19(5-8-22)6-9-23(12-17(19)13-24)18(25)14-26-3/h10,17,24H,4-9,11-14H2,1-3H3
• InChIKey: UEIGVZUCXMLHDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-{9-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-(methylsulfanyl)ethanone
• Synonyms: {9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(methylthio)acetyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.412908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9084437
• LogD (pH = 7.4): -1.156175
• Log P: -0.03527124
• Molar Refractivity: 118.8391 cm^3
• Polarizability: 41.404617 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.02
• LOG S: -3.3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5