(1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 366639
• Molecular Formular: C18H27ClN2O2
• Molecular Mass: 338.87218
• Monoisotopic Mass: 338.17610579
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)Cc1cc(c(cc1)OC)Cl
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C18H27ClN2O2/c1-22-8-7-21-12-15-3-5-16(21)13-20(11-15)10-14-4-6-18(23-2)17(19)9-14/h4,6,9,15-16H,3,5,7-8,10-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: JZLUYJSLSZLPHM-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(3-chloro-4-methoxybenzyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6144465
• LogD (pH = 7.4): 0.89056236
• Log P: 2.7312462
• Molar Refractivity: 94.7837 cm^3
• Polarizability: 37.26983 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.29
• LOG S: -2.62
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6