(1R,5R)-N-[(4-chlorophenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 775952
• Molecular Formular: C18H26ClN3O2
• Molecular Mass: 351.87094
• Monoisotopic Mass: 351.17135477
• SMILES: N1(C(=O)NCc2ccc(Cl)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H26ClN3O2/c1-24-9-8-21-11-15-4-7-17(21)13-22(12-15)18(23)20-10-14-2-5-16(19)6-3-14/h2-3,5-6,15,17H,4,7-13H2,1H3,(H,20,23)/t15-,17-/m1/s1
• InChIKey: PNEVOUHYWRJNKS-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N-[(4-chlorophenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-N-[(4-chlorophenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-N-(4-chlorobenzyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.569679
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7865997
• LogD (pH = 7.4): 0.9782965
• Log P: 2.0059423
• Molar Refractivity: 96.1651 cm^3
• Polarizability: 37.40301 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -3.71
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5