7-(cyclopropylmethyl)-2-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 326772
• Molecular Formular: C18H25N3O2S2
• Molecular Mass: 379.54
• Monoisotopic Mass: 379.13881906
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CSc2nc(cs2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CSc1scc(n1)C
• InChI: InChI=1S/C18H25N3O2S2/c1-13-10-24-17(19-13)25-11-15(22)21-8-6-18(12-21)5-2-7-20(16(18)23)9-14-3-4-14/h10,14H,2-9,11-12H2,1H3
• InChIKey: CHXQCHIMRJXBPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(cyclopropylmethyl)-2-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-(cyclopropylmethyl)-2-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(cyclopropylmethyl)-2-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.750544
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6153798
• LogD (pH = 7.4): 1.6154206
• Log P: 1.6154212
• Molar Refractivity: 100.4928 cm^3
• Polarizability: 38.994957 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -4.41
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5