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

• ChemBase ID: 571410
• Molecular Formular: C19H28N2O2S
• Molecular Mass: 348.50282
• Monoisotopic Mass: 348.18714915
• SMILES: N1(C(=O)CCSC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: CSCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H28N2O2S/c1-23-18-7-4-15(5-8-18)11-20-12-16-3-6-17(14-20)21(13-16)19(22)9-10-24-2/h4-5,7-8,16-17H,3,6,9-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: OUUBGZHQKNNDEU-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.32600132
• LogD (pH = 7.4): 1.4397819
• Log P: 2.4592147
• Molar Refractivity: 100.2878 cm^3
• Polarizability: 39.27918 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.69
• LOG S: -4.04
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6