(1S,5R)-3-cyclobutanecarbonyl-6-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 846531
• Molecular Formular: C18H24N2O2S
• Molecular Mass: 332.46036
• Monoisotopic Mass: 332.15584902
• SMILES: N1(C(=O)c2sc(cc2)C)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(s1)C)C1CCC1
• InChI: InChI=1S/C18H24N2O2S/c1-12-5-8-16(23-12)18(22)20-10-13-6-7-15(20)11-19(9-13)17(21)14-3-2-4-14/h5,8,13-15H,2-4,6-7,9-11H2,1H3/t13-,15+/m0/s1
• InChIKey: ZJTDMIMRVZCHNM-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-cyclobutanecarbonyl-6-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-cyclobutanecarbonyl-6-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(5-methyl-2-thienyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6984441
• LogD (pH = 7.4): 2.6984453
• Log P: 2.6984453
• Molar Refractivity: 91.0189 cm^3
• Polarizability: 34.73745 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.25
• LOG S: -3.55
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2