3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase ID: 452085
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(c(=O)[nH]1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)C
• InChI: InChI=1S/C21H31N3O2/c1-14(2)19-9-8-18(20(25)22-19)21(26)24-12-16-6-7-17(13-24)23(11-16)10-15-4-3-5-15/h8-9,14-17H,3-7,10-13H2,1-2H3,(H,22,25)/t16-,17-/m1/s1
• InChIKey: ZBNYIUBWDGVBKN-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-isopropyl-1H-pyridin-2-one
• Synonyms: 3-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-6-isopropyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.717443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3907559
• LogD (pH = 7.4): -0.055224694
• Log P: 1.8009838
• Molar Refractivity: 104.9644 cm^3
• Polarizability: 39.952007 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: 2.15
• LOG S: -3.64
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4