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

• ChemBase ID: 659510
• Molecular Formular: C21H27N3S
• Molecular Mass: 353.52418
• Monoisotopic Mass: 353.19256888
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCSc1ccccc1)Cc1ncccc1
• Canonical SMILES: c1ccc(cc1)SCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C21H27N3S/c1-2-7-21(8-3-1)25-13-12-24-15-18-9-10-20(24)17-23(14-18)16-19-6-4-5-11-22-19/h1-8,11,18,20H,9-10,12-17H2/t18-,20+/m0/s1
• InChIKey: YRPUGILIYGWHKF-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.14347804
• LogD (pH = 7.4): 1.7847935
• Log P: 3.3659003
• Molar Refractivity: 106.8442 cm^3
• Polarizability: 42.126366 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.08
• LOG S: -2.1
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6