1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one

• ChemBase ID: 356740
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)CN(Cc3ncccc3)C)C[C@H](C1)CC2
• Canonical SMILES: CN(Cc1ccccn1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C21H30N4O2/c1-23(13-18-7-2-3-10-22-18)15-20(26)25-12-16-8-9-19(25)14-24(11-16)21(27)17-5-4-6-17/h2-3,7,10,16-17,19H,4-6,8-9,11-15H2,1H3/t16-,19+/m0/s1
• InChIKey: CPUPBTZMVAJAMA-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
• Synonyms: 2-[(1S*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-N-methyl-2-oxo-N-(2-pyridinylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.21715036
• LogD (pH = 7.4): 0.7516386
• Log P: 0.76529986
• Molar Refractivity: 103.7647 cm^3
• Polarizability: 40.651527 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

供应商提供(Chembridge)

• Log P: 1.34
• LOG S: -1.75
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0