(1S,6R)-3-(azepane-1-sulfonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 501595
• Molecular Formular: C13H25N3O2S
• Molecular Mass: 287.4215
• Monoisotopic Mass: 287.16674806
• SMILES: S(=O)(=O)(N1C[C@H]2N[C@@H](CC1)CC2)N1CCCCCC1
• Canonical SMILES: O=S(=O)(N1CCCCCC1)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C13H25N3O2S/c17-19(18,15-8-3-1-2-4-9-15)16-10-7-12-5-6-13(11-16)14-12/h12-14H,1-11H2/t12-,13+/m1/s1
• InChIKey: MZQSEHYFUDYVBD-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-(azepane-1-sulfonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-(azepane-1-sulfonyl)-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-(azepan-1-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9723656
• LogD (pH = 7.4): -2.2859073
• Log P: 0.24769813
• Molar Refractivity: 75.6736 cm^3
• Polarizability: 30.863426 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.25
• LOG S: -1.35
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 0