(1R,5R)-6-[2-(4-methoxyphenoxy)ethyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 377381
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C22H27N3O3/c1-27-20-6-8-21(9-7-20)28-12-11-24-14-17-4-5-19(24)16-25(15-17)22(26)18-3-2-10-23-13-18/h2-3,6-10,13,17,19H,4-5,11-12,14-16H2,1H3/t17-,19-/m1/s1
• InChIKey: DPHHXZGJOWAUBM-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[2-(4-methoxyphenoxy)ethyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-[2-(4-methoxyphenoxy)ethyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-[2-(4-methoxyphenoxy)ethyl]-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.41267473
• LogD (pH = 7.4): 1.339601
• Log P: 1.9571499
• Molar Refractivity: 107.6598 cm^3
• Polarizability: 41.694946 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.76
• LOG S: -3.48
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 6