(1S,6R)-9-(3-phenoxybenzoyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 700205
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: N1(C(=O)c2cc(Oc3ccccc3)ccc2)[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C20H22N2O2/c23-20(22-16-9-10-17(22)14-21-12-11-16)15-5-4-8-19(13-15)24-18-6-2-1-3-7-18/h1-8,13,16-17,21H,9-12,14H2/t16-,17+/m1/s1
• InChIKey: FCTPXHYPWAYFLL-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(3-phenoxybenzoyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-9-(3-phenoxybenzoyl)-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-9-(3-phenoxybenzoyl)-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.10618182
• LogD (pH = 7.4): 1.4913121
• Log P: 2.8208885
• Molar Refractivity: 93.6728 cm^3
• Polarizability: 36.45069 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.04
• LOG S: -4.15
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3