4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-ylmethyl]-N-methyl-1,3-thiazol-2-amine

• ChemBase ID: 408715
• Molecular Formular: C14H21N3S
• Molecular Mass: 263.40164
• Monoisotopic Mass: 263.14561869
• SMILES: n1c(scc1CN1C[C@@H]2[C@@H]([C@H]3C[C@@H]2CC3)C1)NC
• Canonical SMILES: CNc1scc(n1)CN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C14H21N3S/c1-15-14-16-11(8-18-14)5-17-6-12-9-2-3-10(4-9)13(12)7-17/h8-10,12-13H,2-7H2,1H3,(H,15,16)/t9-,10+,12-,13+
• InChIKey: GODJFCHMDPFNMV-NIFPGPBJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.687553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.872024
• LogD (pH = 7.4): 0.87105167
• Log P: 2.0388336
• Molar Refractivity: 75.532 cm^3
• Polarizability: 28.828403 Å^3
• Polar Surface Area: 28.16 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: 1.95
• LOG S: -1.78
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3