2-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 702383
• Molecular Formular: C17H26N4O2S
• Molecular Mass: 350.47894
• Monoisotopic Mass: 350.17764709
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCC)CC2)c(nc(s1)NC)C
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1sc(nc1C)NC
• InChI: InChI=1S/C17H26N4O2S/c1-4-8-20-9-5-6-17(15(20)23)7-10-21(11-17)14(22)13-12(2)19-16(18-3)24-13/h4-11H2,1-3H3,(H,18,19)
• InChIKey: AZGOICKKCRMXTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.840781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.181918
• LogD (pH = 7.4): 1.1821058
• Log P: 1.1821082
• Molar Refractivity: 96.0664 cm^3
• Polarizability: 35.754967 Å^3
• Polar Surface Area: 65.54 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: 0.38
• LOG S: -2.08
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4