(1S,6R)-9-(5-methyl-4-phenylthiophene-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 604591
• Molecular Formular: C19H20N2O2S
• Molecular Mass: 340.4393
• Monoisotopic Mass: 340.12454889
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)c(c(sc1)C)c1ccccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1csc(c1c1ccccc1)C
• InChI: InChI=1S/C19H20N2O2S/c1-12-18(13-5-3-2-4-6-13)16(11-24-12)19(23)21-14-7-8-15(21)10-20-17(22)9-14/h2-6,11,14-15H,7-10H2,1H3,(H,20,22)/t14-,15+/m1/s1
• InChIKey: YKOFBLKBJRNGIP-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(5-methyl-4-phenylthiophene-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-(5-methyl-4-phenylthiophene-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-[(5-methyl-4-phenyl-3-thienyl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.351694
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8303025
• LogD (pH = 7.4): 2.8303025
• Log P: 2.8303025
• Molar Refractivity: 94.6434 cm^3
• Polarizability: 37.168686 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.38
• LOG S: -3.72
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2