7-(cyclopropylmethyl)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 329237
• Molecular Formular: C16H23N3O2S
• Molecular Mass: 321.43772
• Monoisotopic Mass: 321.15109799
• SMILES: c1(nc(cs1)CO)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: OCc1csc(n1)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C16H23N3O2S/c20-9-13-10-22-15(17-13)19-7-5-16(11-19)4-1-6-18(14(16)21)8-12-2-3-12/h10,12,20H,1-9,11H2
• InChIKey: YBVAYAJIKVOWJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(cyclopropylmethyl)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-(cyclopropylmethyl)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(cyclopropylmethyl)-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9900055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4707297
• LogD (pH = 7.4): 1.4709381
• Log P: 1.470941
• Molar Refractivity: 86.0169 cm^3
• Polarizability: 32.863075 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: 3
• H Donor: 1
• Log P: 0.09
• LOG S: -2.93
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4