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

• ChemBase ID: 383183
• Molecular Formular: C17H26N4O2S
• Molecular Mass: 350.47894
• Monoisotopic Mass: 350.17764709
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)N1CCCC1
• Canonical SMILES: O=S(=O)(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)N1CCCC1
• InChI: InChI=1S/C17H26N4O2S/c22-24(23,20-9-3-4-10-20)21-12-15-6-7-17(21)14-19(11-15)13-16-5-1-2-8-18-16/h1-2,5,8,15,17H,3-4,6-7,9-14H2/t15-,17+/m0/s1
• InChIKey: VMZVDFUAUBOFPX-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6915727
• LogD (pH = 7.4): 0.26716807
• Log P: 0.31467614
• Molar Refractivity: 93.7744 cm^3
• Polarizability: 37.709244 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.55
• LOG S: -0.29
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 2