(1S,5R)-6-(butane-1-sulfonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 501114
• Molecular Formular: C17H27N3O2S
• Molecular Mass: 337.48018
• Monoisotopic Mass: 337.18239812
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)CCCC
• Canonical SMILES: CCCCS(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C17H27N3O2S/c1-2-3-10-23(21,22)20-12-15-7-8-17(20)14-19(11-15)13-16-6-4-5-9-18-16/h4-6,9,15,17H,2-3,7-8,10-14H2,1H3/t15-,17+/m0/s1
• InChIKey: ADCOGNXAXIBFQW-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(butane-1-sulfonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(butane-1-sulfonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(butylsulfonyl)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.13896444
• LogD (pH = 7.4): 1.3090485
• Log P: 1.3936691
• Molar Refractivity: 91.6627 cm^3
• Polarizability: 36.905605 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: 2.11
• LOG S: -1.16
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5