[9-methyl-3-(1,3-thiazole-5-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase ID: 550099
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: N1(C(=O)c2scnc2)CC(C2(CC1)CCN(CC2)C)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C)C(=O)c1cncs1
• InChI: InChI=1S/C15H23N3O2S/c1-17-5-2-15(3-6-17)4-7-18(9-12(15)10-19)14(20)13-8-16-11-21-13/h8,11-12,19H,2-7,9-10H2,1H3
• InChIKey: RNNPSASLIAOVLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [9-methyl-3-(1,3-thiazole-5-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC Traditional name: [9-methyl-3-(1,3-thiazole-5-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• Synonyms: [9-methyl-3-(1,3-thiazol-5-ylcarbonyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.412892
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7350593
• LogD (pH = 7.4): -2.7325492
• Log P: -0.28714257
• Molar Refractivity: 83.9144 cm^3
• Polarizability: 31.939665 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.54
• LOG S: -1.45
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2