(1R,5R)-3-cyclobutanecarbonyl-6-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 508304
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C22H32N2O3/c1-26-15-19-10-16(7-9-21(19)27-2)11-23-12-17-6-8-20(23)14-24(13-17)22(25)18-4-3-5-18/h7,9-10,17-18,20H,3-6,8,11-15H2,1-2H3/t17-,20-/m1/s1
• InChIKey: WYVMPWRMMNYSKJ-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-cyclobutanecarbonyl-6-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-cyclobutanecarbonyl-6-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-[4-methoxy-3-(methoxymethyl)benzyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.15775387
• LogD (pH = 7.4): 1.9028155
• Log P: 2.501213
• Molar Refractivity: 106.7739 cm^3
• Polarizability: 41.699757 Å^3
• Polar Surface Area: 42.01 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: 2.49
• LOG S: -4.04
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6