(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-methyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 600577
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3[nH]nc(c3)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H23N5O3/c1-10-6-16(20-19-10)18(25)22-7-13-4-5-14(8-22)23(17(13)24)9-15-11(2)21-26-12(15)3/h6,13-14H,4-5,7-9H2,1-3H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: YSSYSGHLAMKGHX-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-methyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-methyl-2H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.845641
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19581258
• LogD (pH = 7.4): -0.19710496
• Log P: -0.19558671
• Molar Refractivity: 96.4267 cm^3
• Polarizability: 35.418213 Å^3
• Polar Surface Area: 95.33 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: -1.01
• LOG S: -2.25
• Polar Surface Area: 95.33 Å^2
• Rotatable Bonds: 3