(1S,6R)-9-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 739665
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: N1([C@H]2CC(=O)N(C[C@@H]1CC2)C)Cc1cc(c(cc1)OC)CC=C
• Canonical SMILES: C=CCc1cc(ccc1OC)CN1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C19H26N2O2/c1-4-5-15-10-14(6-9-18(15)23-3)12-21-16-7-8-17(21)13-20(2)19(22)11-16/h4,6,9-10,16-17H,1,5,7-8,11-13H2,2-3H3/t16-,17+/m1/s1
• InChIKey: HAKOVXINXIQWTO-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-(3-allyl-4-methoxybenzyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.63627684
• LogD (pH = 7.4): 0.95703024
• Log P: 2.5647542
• Molar Refractivity: 92.6632 cm^3
• Polarizability: 35.977856 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.51
• LOG S: -3.64
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5