9-[(dimethyl-1,3-thiazol-5-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 340152
• Molecular Formular: C17H27N3O2S
• Molecular Mass: 337.48018
• Monoisotopic Mass: 337.18239812
• SMILES: c1(sc(nc1C)C)CN1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2sc(nc2C)C)CCC1=O
• InChI: InChI=1S/C17H27N3O2S/c1-13-15(23-14(2)18-13)11-19-7-5-17(6-8-19)4-3-16(22)20(12-17)9-10-21/h21H,3-12H2,1-2H3
• InChIKey: OTFBFIMGVNKQKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(dimethyl-1,3-thiazol-5-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(dimethyl-1,3-thiazol-5-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9734807
• LogD (pH = 7.4): -1.3227942
• Log P: 0.15475102
• Molar Refractivity: 92.0798 cm^3
• Polarizability: 35.63891 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.67
• LOG S: -2.23
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4