5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-N-ethyl-4-methyl-1,3-thiazol-2-amine

• ChemBase ID: 553543
• Molecular Formular: C16H23N3OS
• Molecular Mass: 305.43832
• Monoisotopic Mass: 305.15618337
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)[C@@H]2C[C@H]3CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)C
• InChI: InChI=1S/C16H23N3OS/c1-3-17-16-18-9(2)14(21-16)15(20)19-7-12-10-4-5-11(6-10)13(12)8-19/h10-13H,3-8H2,1-2H3,(H,17,18)/t10-,11+,12-,13+
• InChIKey: UIENUWYYWIDRJV-MPZDIEGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-N-ethyl-4-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-N-ethyl-4-methyl-1,3-thiazol-2-amine
• Synonyms: 5-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]-N-ethyl-4-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.342396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9343926
• LogD (pH = 7.4): 1.9345726
• Log P: 1.9345748
• Molar Refractivity: 85.5075 cm^3
• Polarizability: 31.940262 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.62
• LOG S: -2.81
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3