1-[(1S,5R)-6-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 674892
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C)C[C@@H](C2)CC3)sc(nc1)CN1CCCC1
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C18H26N4O2S/c1-13(23)21-9-14-4-5-15(11-21)22(10-14)18(24)16-8-19-17(25-16)12-20-6-2-3-7-20/h8,14-15H,2-7,9-12H2,1H3/t14-,15+/m0/s1
• InChIKey: PYOBPIAYNAVFOY-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-6-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-6-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: (1S*,5R*)-3-acetyl-6-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.92503494
• LogD (pH = 7.4): 0.073960245
• Log P: 0.12693119
• Molar Refractivity: 97.4757 cm^3
• Polarizability: 37.332687 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.1
• LOG S: -3.24
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 3