1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 753613
• Molecular Formular: C18H25FN2OS
• Molecular Mass: 336.4673032
• Monoisotopic Mass: 336.16716265
• SMILES: N1(C(=O)CCSC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: CSCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2OS/c1-23-9-8-18(22)21-12-15-4-7-17(21)13-20(11-15)10-14-2-5-16(19)6-3-14/h2-3,5-6,15,17H,4,7-13H2,1H3/t15-,17+/m0/s1
• InChIKey: KGWMPZYSSZHOSJ-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(methylsulfanyl)propan-1-one
• Synonyms: (1S*,5R*)-3-(4-fluorobenzyl)-6-[3-(methylthio)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2645561
• LogD (pH = 7.4): 2.0316608
• Log P: 2.7595878
• Molar Refractivity: 94.041 cm^3
• Polarizability: 36.414135 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.82
• LOG S: -4.06
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5