methyl (1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

• ChemBase ID: 652528
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: N1(C(=O)OC)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: COC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C18H26N2O2/c1-22-18(21)20-13-16-9-10-17(20)14-19(12-16)11-5-8-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-14H2,1H3/t16-,17+/m0/s1
• InChIKey: IFMKWVPDLYYLSA-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• IUPAC Traditional name: methyl (1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• Synonyms: methyl (1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.33715832
• LogD (pH = 7.4): 1.2063522
• Log P: 2.9112637
• Molar Refractivity: 87.723 cm^3
• Polarizability: 34.3204 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.03
• LOG S: -2.98
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5