(1S,5R)-6-(cyclobutylmethyl)-3-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 692430
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CN(Cc3cnccc3)C)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: CN(CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)Cc1cccnc1
• InChI: InChI=1S/C21H30N4O2/c1-23(11-17-6-3-9-22-10-17)15-20(26)24-13-18-7-8-19(14-24)25(21(18)27)12-16-4-2-5-16/h3,6,9-10,16,18-19H,2,4-5,7-8,11-15H2,1H3/t18-,19+/m0/s1
• InChIKey: PWCAJRLGVGPIMH-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclobutylmethyl)-3-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclobutylmethyl)-3-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclobutylmethyl)-3-[N-methyl-N-(3-pyridinylmethyl)glycyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.45928186
• LogD (pH = 7.4): 0.7131811
• Log P: 0.7981787
• Molar Refractivity: 104.2317 cm^3
• Polarizability: 40.650692 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.48
• LOG S: -1.86
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6