(1R,5R)-3-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase ID: 483944
• Molecular Formular: C17H16ClFN2O2S
• Molecular Mass: 366.8375432
• Monoisotopic Mass: 366.06050466
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N1C[C@@H]2C(=O)N[C@@H](C1)CCC2
• Canonical SMILES: O=C1N[C@@H]2CCC[C@@H]1CN(C2)C(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C17H16ClFN2O2S/c18-14-13-11(19)5-2-6-12(13)24-15(14)17(23)21-7-9-3-1-4-10(8-21)20-16(9)22/h2,5-6,9-10H,1,3-4,7-8H2,(H,20,22)/t9-,10-/m1/s1
• InChIKey: DEGNHLFRWHTBJB-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC Traditional name: (1R,5R)-3-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• Synonyms: (1S*,5R*)-3-[(3-chloro-4-fluoro-1-benzothien-2-yl)carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.724064
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0050113
• LogD (pH = 7.4): 3.0050097
• Log P: 3.0050113
• Molar Refractivity: 90.3242 cm^3
• Polarizability: 35.481144 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.8
• LOG S: -4.27
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1