1-methyl-4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 326802
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: n1c(scc1CN1CC2(N(CC1)C)CCC(=O)NCC2)c1ccccc1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H26N4OS/c1-23-11-12-24(15-20(23)8-7-18(25)21-10-9-20)13-17-14-26-19(22-17)16-5-3-2-4-6-16/h2-6,14H,7-13,15H2,1H3,(H,21,25)
• InChIKey: HYIILYATLWZEBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1-methyl-4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.524819
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2447369
• LogD (pH = 7.4): 0.44344854
• Log P: 1.8191583
• Molar Refractivity: 115.1527 cm^3
• Polarizability: 41.43737 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -2.97
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3