(1S,5R)-6-(cyclopropylmethyl)-3-{2-[4-(methylsulfanyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 387491
• Molecular Formular: C20H26N2O2S
• Molecular Mass: 358.49764
• Monoisotopic Mass: 358.17149908
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3ccc(SC)cc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C20H26N2O2S/c1-25-18-8-4-14(5-9-18)10-19(23)21-12-16-6-7-17(13-21)22(20(16)24)11-15-2-3-15/h4-5,8-9,15-17H,2-3,6-7,10-13H2,1H3/t16-,17+/m0/s1
• InChIKey: YZGIOCPOBVZECS-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclopropylmethyl)-3-{2-[4-(methylsulfanyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclopropylmethyl)-3-{2-[4-(methylsulfanyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclopropylmethyl)-3-{[4-(methylthio)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4178672
• LogD (pH = 7.4): 2.4178677
• Log P: 2.417868
• Molar Refractivity: 101.2268 cm^3
• Polarizability: 39.380043 Å^3
• Polar Surface Area: 40.62 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: 2.54
• LOG S: -3.98
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5