(1R,5R)-6-[2-(phenylsulfanyl)ethyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 853926
• Molecular Formular: C21H25N3OS
• Molecular Mass: 367.5077
• Monoisotopic Mass: 367.17183344
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C[C@H](C1)CC2)CCSc1ccccc1
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)CCSc1ccccc1
• InChI: InChI=1S/C21H25N3OS/c25-21(18-5-4-10-22-13-18)24-15-17-8-9-19(16-24)23(14-17)11-12-26-20-6-2-1-3-7-20/h1-7,10,13,17,19H,8-9,11-12,14-16H2/t17-,19-/m1/s1
• InChIKey: CIZGUXJNKXBWIT-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[2-(phenylsulfanyl)ethyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-[2-(phenylsulfanyl)ethyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-[2-(phenylthio)ethyl]-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.09933444
• LogD (pH = 7.4): 1.8729198
• Log P: 2.641024
• Molar Refractivity: 107.6955 cm^3
• Polarizability: 41.550873 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.46
• LOG S: -3.98
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5