7-methyl-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 522386
• Molecular Formular: C15H23N5O2S
• Molecular Mass: 337.44042
• Monoisotopic Mass: 337.157246
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C15H23N5O2S/c1-16-14-18-11(10-23-14)12(21)20-8-4-15(5-9-20)13(22)17-6-3-7-19(15)2/h10H,3-9H2,1-2H3,(H,16,18)(H,17,22)
• InChIKey: KRPGNNBDYKCESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 7-methyl-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 7-methyl-3-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.55739
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.619914
• LogD (pH = 7.4): -0.93036175
• Log P: -0.4889857
• Molar Refractivity: 90.6241 cm^3
• Polarizability: 33.700203 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.73
• LOG S: -1.49
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 2