(1R,5R)-6-(3-phenoxypropyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 441348
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: N1(c2ncccn2)C[C@@H]2N(C[C@H](C1)CC2)CCCOc1ccccc1
• Canonical SMILES: c1ccc(cc1)OCCCN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C20H26N4O/c1-2-6-19(7-3-1)25-13-5-12-23-14-17-8-9-18(23)16-24(15-17)20-21-10-4-11-22-20/h1-4,6-7,10-11,17-18H,5,8-9,12-16H2/t17-,18-/m1/s1
• InChIKey: HHXCTHAGXMZFNU-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(3-phenoxypropyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(3-phenoxypropyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(3-phenoxypropyl)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.017860329
• LogD (pH = 7.4): 1.7065257
• Log P: 2.9577804
• Molar Refractivity: 100.386 cm^3
• Polarizability: 38.438377 Å^3
• Polar Surface Area: 41.49 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: 4.02
• LOG S: -4.09
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6