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

• ChemBase ID: 560074
• Molecular Formular: C14H21N3OS
• Molecular Mass: 279.40104
• Monoisotopic Mass: 279.14053331
• SMILES: c1(C(=O)N2[C@@H]3CC[C@H]2CNCC3)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1[C@H]2CCNC[C@@H]1CC2)C
• InChI: InChI=1S/C14H21N3OS/c1-3-12-13(19-9(2)16-12)14(18)17-10-4-5-11(17)8-15-7-6-10/h10-11,15H,3-8H2,1-2H3/t10-,11+/m1/s1
• InChIKey: ZQFYZDHONYNJKI-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.58
• LOG S: -1.73
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3

JChem

• LogD (pH = 5.5): -1.8603312
• LogD (pH = 7.4): -0.2627538
• Log P: 1.0668042
• Molar Refractivity: 76.0836 cm^3
• Polarizability: 29.293888 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1