N,N-dimethyl-2-[(1S,5R)-6-[4-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase ID: 427286
• Molecular Formular: C19H27N3O2S
• Molecular Mass: 361.50158
• Monoisotopic Mass: 361.18239812
• SMILES: N1(C(=O)c2ccc(SC)cc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H27N3O2S/c1-20(2)18(23)13-21-10-14-4-7-16(12-21)22(11-14)19(24)15-5-8-17(25-3)9-6-15/h5-6,8-9,14,16H,4,7,10-13H2,1-3H3/t14-,16+/m0/s1
• InChIKey: OVTNYVIAIJWIOG-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[(1S,5R)-6-[4-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC Traditional name: N,N-dimethyl-2-[(1S,5R)-6-[4-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• Synonyms: N,N-dimethyl-2-{(1S*,5R*)-6-[4-(methylthio)benzoyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.22007455
• LogD (pH = 7.4): 1.2407628
• Log P: 1.435054
• Molar Refractivity: 103.2604 cm^3
• Polarizability: 39.579845 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.34
• LOG S: -2.98
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4