4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecane-4-carbonyl]-N-methyl-1,3-thiazol-2-amine

• ChemBase ID: 499619
• Molecular Formular: C15H21N3OS
• Molecular Mass: 291.41174
• Monoisotopic Mass: 291.14053331
• SMILES: c1(nc(sc1)NC)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C15H21N3OS/c1-16-15-17-13(8-20-15)14(19)18-6-11-9-2-3-10(5-4-9)12(11)7-18/h8-12H,2-7H2,1H3,(H,16,17)/t9-,10+,11-,12+
• InChIKey: VLCRXGFKUOLLSB-BKUVIOGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]-N-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]-N-methyl-1,3-thiazol-2-amine
• Synonyms: 4-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylcarbonyl]-N-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.20818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1443684
• LogD (pH = 7.4): 2.1443763
• Log P: 2.1443763
• Molar Refractivity: 80.6123 cm^3
• Polarizability: 30.182915 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.2
• LOG S: -2.35
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2