(1S,5R)-3-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase ID: 850476
• Molecular Formular: C21H30N2O
• Molecular Mass: 326.4757
• Monoisotopic Mass: 326.23581359
• SMILES: C1(=O)N[C@@H]2CN(C[C@H]1CCC2)C/C(=C\CC(C)C)/c1ccccc1
• Canonical SMILES: CC(C/C=C(/c1ccccc1)\CN1C[C@@H]2CCC[C@H](C1)C(=O)N2)C
• InChI: InChI=1S/C21H30N2O/c1-16(2)11-12-18(17-7-4-3-5-8-17)13-23-14-19-9-6-10-20(15-23)22-21(19)24/h3-5,7-8,12,16,19-20H,6,9-11,13-15H2,1-2H3,(H,22,24)/b18-12+/t19-,20+/m1/s1
• InChIKey: YQXHUPGWWBXBGY-FRKBIFFFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.757731
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.92009777
• LogD (pH = 7.4): 2.6103578
• Log P: 3.9786716
• Molar Refractivity: 100.2009 cm^3
• Polarizability: 39.09329 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.71
• LOG S: -4.75
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5