N-methyl-4-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-thiazol-2-amine

• ChemBase ID: 315539
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2cnccc2)nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C18H23N5OS/c1-19-18-21-16(12-25-18)17(24)23-10-14-4-5-15(23)11-22(9-14)8-13-3-2-6-20-7-13/h2-3,6-7,12,14-15H,4-5,8-11H2,1H3,(H,19,21)/t14-,15+/m0/s1
• InChIKey: RRZTYAZCZQJRIL-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: N-methyl-4-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-thiazol-2-amine
• Synonyms: N-methyl-4-{[(1S*,5R*)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.20741
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8398908
• LogD (pH = 7.4): 0.88107276
• Log P: 1.3969159
• Molar Refractivity: 99.7605 cm^3
• Polarizability: 37.436363 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.51
• LOG S: -1.38
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4