(1R,5R)-3-(3-methoxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 688051
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: N1(C(=O)c2cc(OC)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C18H26N2O2/c1-3-9-19-11-14-7-8-16(19)13-20(12-14)18(21)15-5-4-6-17(10-15)22-2/h4-6,10,14,16H,3,7-9,11-13H2,1-2H3/t14-,16-/m1/s1
• InChIKey: ZHDJHGQIHWLYKM-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-(3-methoxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-(3-methoxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-(3-methoxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.72788423
• LogD (pH = 7.4): 0.9160734
• Log P: 2.410103
• Molar Refractivity: 88.5371 cm^3
• Polarizability: 34.16077 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -3.77
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4