(1S,5R)-6-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 379656
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C20H28N4O2S/c1-22-15-20(21-16-22)27(25,26)24-13-18-9-10-19(24)14-23(12-18)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,15-16,18-19H,5,8-14H2,1H3/t18-,19+/m0/s1
• InChIKey: YPDYQSGHWUNZDF-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(1-methylimidazol-4-ylsulfonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.18657947
• LogD (pH = 7.4): 1.5793895
• Log P: 2.601201
• Molar Refractivity: 108.0144 cm^3
• Polarizability: 42.195927 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -3.02
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5