(1R,5R)-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase ID: 474698
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: c1(C(=O)N2C[C@@H]3C(=O)N[C@@H](C2)CCC3)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1C[C@H]2CCC[C@H](C1)C(=O)N2)C
• InChI: InChI=1S/C16H23N3O3/c1-10(2)6-13-7-14(22-18-13)16(21)19-8-11-4-3-5-12(9-19)17-15(11)20/h7,10-12H,3-6,8-9H2,1-2H3,(H,17,20)/t11-,12-/m1/s1
• InChIKey: ZVWBFXWDOVNONR-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC Traditional name: (1R,5R)-3-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• Synonyms: (1S*,5R*)-3-[(3-isobutyl-5-isoxazolyl)carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.404713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0978401
• LogD (pH = 7.4): 1.0978405
• Log P: 1.0978409
• Molar Refractivity: 81.8663 cm^3
• Polarizability: 30.985504 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.81
• LOG S: -2.04
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3