(1S,6R)-3-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 730365
• Molecular Formular: C16H23ClN2O2
• Molecular Mass: 310.81902
• Monoisotopic Mass: 310.14480567
• SMILES: c1(c(c(CN2C[C@H]3N[C@@H](CC2)CC3)ccc1OC)Cl)OC
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C16H23ClN2O2/c1-20-14-6-3-11(15(17)16(14)21-2)9-19-8-7-12-4-5-13(10-19)18-12/h3,6,12-13,18H,4-5,7-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: HBSBHXDEBIEBKH-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-(2-chloro-3,4-dimethoxybenzyl)-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0856041
• LogD (pH = 7.4): -0.831386
• Log P: 2.2527077
• Molar Refractivity: 84.8341 cm^3
• Polarizability: 33.581963 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -2.51
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 4