(1S,5R)-3-[(2,3-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 554026
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: N1(Cc2c(c(OC)ccc2)OC)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C19H30N2O2/c1-4-10-21-12-15-8-9-17(21)14-20(11-15)13-16-6-5-7-18(22-2)19(16)23-3/h5-7,15,17H,4,8-14H2,1-3H3/t15-,17+/m0/s1
• InChIKey: AXVWOCBLAIQVOP-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(2,3-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(2,3-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(2,3-dimethoxybenzyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2229688
• LogD (pH = 7.4): 1.0979526
• Log P: 2.895836
• Molar Refractivity: 94.6712 cm^3
• Polarizability: 37.22388 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: 2.89
• LOG S: -2.98
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6