(1S,5R)-3-(3-phenylpropyl)-6-(pyridine-3-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 628327
• Molecular Formular: C21H27N3O2S
• Molecular Mass: 385.52298
• Monoisotopic Mass: 385.18239812
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)c1cnccc1
• Canonical SMILES: O=S(=O)(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)c1cccnc1
• InChI: InChI=1S/C21H27N3O2S/c25-27(26,21-9-4-12-22-14-21)24-16-19-10-11-20(24)17-23(15-19)13-5-8-18-6-2-1-3-7-18/h1-4,6-7,9,12,14,19-20H,5,8,10-11,13,15-17H2/t19-,20+/m0/s1
• InChIKey: VYKZBFCWOJYSQT-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(3-phenylpropyl)-6-(pyridine-3-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-(3-phenylpropyl)-6-(pyridine-3-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(3-phenylpropyl)-6-(pyridin-3-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.08467159
• LogD (pH = 7.4): 1.8582869
• Log P: 2.683865
• Molar Refractivity: 107.6925 cm^3
• Polarizability: 42.705566 Å^3
• Polar Surface Area: 53.51 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: 3.67
• LOG S: -4.14
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5