(1S,5R)-6-methyl-3-[(5-phenylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 793998
• Molecular Formular: C19H22N2OS
• Molecular Mass: 326.45578
• Monoisotopic Mass: 326.14528433
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1sc(cc1)c1ccccc1)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C19H22N2OS/c1-20-16-8-7-15(19(20)22)11-21(12-16)13-17-9-10-18(23-17)14-5-3-2-4-6-14/h2-6,9-10,15-16H,7-8,11-13H2,1H3/t15-,16+/m0/s1
• InChIKey: ULJZCJGKXBIHOP-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-methyl-3-[(5-phenylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-methyl-3-[(5-phenylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-methyl-3-[(5-phenyl-2-thienyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.13245116
• LogD (pH = 7.4): 1.2175229
• Log P: 3.2291253
• Molar Refractivity: 93.9556 cm^3
• Polarizability: 37.800575 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.16
• LOG S: -4.28
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3