(1S,6R)-3-[(3,5-dichloropyridin-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 626562
• Molecular Formular: C13H17Cl2N3
• Molecular Mass: 286.20018
• Monoisotopic Mass: 285.07995292
• SMILES: c1(CN2C[C@H]3N[C@@H](CC2)CC3)c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1CN1CC[C@@H]2N[C@H](C1)CC2)Cl
• InChI: InChI=1S/C13H17Cl2N3/c14-12-5-16-6-13(15)11(12)8-18-4-3-9-1-2-10(7-18)17-9/h5-6,9-10,17H,1-4,7-8H2/t9-,10+/m1/s1
• InChIKey: HPEWJRUYZXXZBR-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-[(3,5-dichloropyridin-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-[(3,5-dichloropyridin-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-[(3,5-dichloropyridin-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3081856
• LogD (pH = 7.4): -1.1285409
• Log P: 1.9544225
• Molar Refractivity: 74.5556 cm^3
• Polarizability: 29.54206 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -2.26
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2