N-ethyl-4-methyl-5-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1,3-thiazol-2-amine

• ChemBase ID: 541355
• Molecular Formular: C15H24N4OS
• Molecular Mass: 308.44226
• Monoisotopic Mass: 308.16708241
• SMILES: c1(C(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CC[C@H]2N([C@@H](C1)CC2)C)C
• InChI: InChI=1S/C15H24N4OS/c1-4-16-15-17-10(2)13(21-15)14(20)19-8-7-11-5-6-12(9-19)18(11)3/h11-12H,4-9H2,1-3H3,(H,16,17)/t11-,12+/m0/s1
• InChIKey: CDYCNDTUKWOCLC-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-methyl-5-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: N-ethyl-4-methyl-5-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1,3-thiazol-2-amine
• Synonyms: N-ethyl-4-methyl-5-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3415165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5058017
• LogD (pH = 7.4): 0.26837888
• Log P: 1.1400876
• Molar Refractivity: 86.7264 cm^3
• Polarizability: 32.353943 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: 3
• H Donor: 1
• Log P: 0.49
• LOG S: -1.87
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3