3-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5-chloro-1,2-dihydropyridin-2-one

• ChemBase ID: 740474
• Molecular Formular: C20H22ClN3O2
• Molecular Mass: 371.86058
• Monoisotopic Mass: 371.14005464
• SMILES: c1(C(=O)N2[C@@H]3CN(C[C@H](C2)CC3)Cc2ccccc2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N1C[C@@H]2CC[C@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C20H22ClN3O2/c21-16-8-18(19(25)22-9-16)20(26)24-12-15-6-7-17(24)13-23(11-15)10-14-4-2-1-3-5-14/h1-5,8-9,15,17H,6-7,10-13H2,(H,22,25)/t15-,17+/m1/s1
• InChIKey: BHUZGUNVCYAFFK-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5-chloro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5-chloro-1H-pyridin-2-one
• Synonyms: 3-{[(1R*,5S*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-5-chloropyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.370322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1842961
• LogD (pH = 7.4): 0.49032074
• Log P: 1.5214242
• Molar Refractivity: 102.9355 cm^3
• Polarizability: 39.22052 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.9
• LOG S: -2.68
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3