(1S,5R)-3-(2,2-diphenylethyl)-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase ID: 705542
• Molecular Formular: C22H26N2O
• Molecular Mass: 334.45464
• Monoisotopic Mass: 334.20451346
• SMILES: C1(=O)N[C@@H]2CN(C[C@H]1CCC2)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H26N2O/c25-22-19-12-7-13-20(23-22)15-24(14-19)16-21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2,(H,23,25)/t19-,20+/m1/s1
• InChIKey: SKPMQRFBQHDQAL-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2,2-diphenylethyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC Traditional name: (1S,5R)-3-(2,2-diphenylethyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• Synonyms: (1S*,5R*)-3-(2,2-diphenylethyl)-3,9-diazabicyclo[3.3.2]decan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.647401
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.22433762
• LogD (pH = 7.4): 1.1645118
• Log P: 3.6806428
• Molar Refractivity: 101.1713 cm^3
• Polarizability: 39.570843 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.87
• LOG S: -4.09
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4