(1R,5R)-6-(3-methylbut-2-en-1-yl)-3-(pyridine-3-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 677104
• Molecular Formular: C17H25N3O2S
• Molecular Mass: 335.4643
• Monoisotopic Mass: 335.16674806
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C)c1cnccc1
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1cccnc1)C
• InChI: InChI=1S/C17H25N3O2S/c1-14(2)7-9-19-11-15-5-6-16(19)13-20(12-15)23(21,22)17-4-3-8-18-10-17/h3-4,7-8,10,15-16H,5-6,9,11-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: MMEDYBLKWLOUGG-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(3-methylbut-2-en-1-yl)-3-(pyridine-3-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(3-methylbut-2-en-1-yl)-3-(pyridine-3-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3-(3-pyridinylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.35046855
• LogD (pH = 7.4): 1.263522
• Log P: 1.5874081
• Molar Refractivity: 92.8421 cm^3
• Polarizability: 36.630733 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.0
• LOG S: -3.2
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3