(1S,5R)-3-[(3-fluoro-4-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 548407
• Molecular Formular: C19H22FN3O2S
• Molecular Mass: 375.4602832
• Monoisotopic Mass: 375.14167618
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(c(cc1)OC)F)Cc1ncsc1
• Canonical SMILES: COc1ccc(cc1F)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H22FN3O2S/c1-25-18-5-2-13(6-17(18)20)7-22-8-14-3-4-16(10-22)23(19(14)24)9-15-11-26-12-21-15/h2,5-6,11-12,14,16H,3-4,7-10H2,1H3/t14-,16+/m0/s1
• InChIKey: NEQJSFXNYKUTIW-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(3-fluoro-4-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[(3-fluoro-4-methoxyphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(3-fluoro-4-methoxybenzyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.45537263
• LogD (pH = 7.4): 1.9234436
• Log P: 2.1220808
• Molar Refractivity: 98.1238 cm^3
• Polarizability: 37.770668 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.41
• LOG S: -3.14
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5