3-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase ID: 377783
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC=C(C)C)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc([nH]c1=O)c1ccccc1)C
• InChI: InChI=1S/C24H29N3O2/c1-17(2)12-13-26-14-18-8-9-20(26)16-27(15-18)24(29)21-10-11-22(25-23(21)28)19-6-4-3-5-7-19/h3-7,10-12,18,20H,8-9,13-16H2,1-2H3,(H,25,28)/t18-,20-/m1/s1
• InChIKey: CUINQCDKANJCEI-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-phenyl-1H-pyridin-2-one
• Synonyms: 3-{[(1R*,5R*)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-6-phenylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1198435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.56481916
• LogD (pH = 7.4): 1.1835148
• Log P: 2.1719036
• Molar Refractivity: 118.408 cm^3
• Polarizability: 44.586544 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.25
• LOG S: -4.83
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4