(1R,5R)-3-[3-(2-ethoxyethoxy)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 784201
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(C(=O)c2cc(OCCOCC)ccc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CCOCCOc1cccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C19H28N2O3/c1-3-23-9-10-24-18-6-4-5-16(11-18)19(22)21-13-15-7-8-17(14-21)20(2)12-15/h4-6,11,15,17H,3,7-10,12-14H2,1-2H3/t15-,17-/m1/s1
• InChIKey: NLRMGJCYYLMELY-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-[3-(2-ethoxyethoxy)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-[3-(2-ethoxyethoxy)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-[3-(2-ethoxyethoxy)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.89222
• LogD (pH = 7.4): 0.87853336
• Log P: 1.8406051
• Molar Refractivity: 95.0566 cm^3
• Polarizability: 36.695797 Å^3
• Polar Surface Area: 42.01 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: 1.91
• LOG S: -3.25
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6