5-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 641881
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(onc4C)C)C[C@@H](C2)CC3)c(=O)cc([nH]c1)C
• Canonical SMILES: Cc1[nH]cc(c(=O)c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H26N4O3/c1-12-6-19(25)17(7-21-12)20(26)24-9-15-4-5-16(24)10-23(8-15)11-18-13(2)22-27-14(18)3/h6-7,15-16H,4-5,8-11H2,1-3H3,(H,21,25)/t15-,16+/m0/s1
• InChIKey: NDAKKCAFFLMGLM-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 5-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1H-pyridin-4-one
• Synonyms: 5-({(1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)-2-methyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.122476
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3541138
• LogD (pH = 7.4): 0.23970805
• Log P: 0.5406327
• Molar Refractivity: 104.7927 cm^3
• Polarizability: 38.75924 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.34
• LOG S: -2.92
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 3