(1R,5R)-6-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 725767
• Molecular Formular: C20H28FN3O2S
• Molecular Mass: 393.5186232
• Monoisotopic Mass: 393.18862637
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CCSCc3ccc(F)cc3)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(cc1)CSCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C20H28FN3O2S/c1-22(2)20(26)23-11-16-5-8-18(13-23)24(12-16)19(25)9-10-27-14-15-3-6-17(21)7-4-15/h3-4,6-7,16,18H,5,8-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: XNVGMWYKNRYVNG-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-{3-[(4-fluorobenzyl)thio]propanoyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.99651
• LogD (pH = 7.4): 1.9965109
• Log P: 1.9965109
• Molar Refractivity: 106.8315 cm^3
• Polarizability: 40.95022 Å^3
• Polar Surface Area: 43.86 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: 2.98
• LOG S: -4.61
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5