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

• ChemBase ID: 612158
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ncccc4)C[C@@H](C2)CC3)nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C18H21N5O2S/c1-19-18-21-15(11-26-18)17(25)23-9-12-5-6-13(23)10-22(8-12)16(24)14-4-2-3-7-20-14/h2-4,7,11-13H,5-6,8-10H2,1H3,(H,19,21)/t12-,13+/m0/s1
• InChIKey: ATPKTDWAVYROJF-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.207409
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1393386
• LogD (pH = 7.4): 1.1393616
• Log P: 1.1393619
• Molar Refractivity: 99.7176 cm^3
• Polarizability: 36.96927 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.28
• LOG S: -2.12
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3