1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentane-1,2-dione

• ChemBase ID: 835816
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)C(=O)CCC
• Canonical SMILES: CCCC(=O)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C20H26N2O2/c1-2-6-17(23)20(24)22-13-16(14-7-4-3-5-8-14)19-18(22)15-9-11-21(19)12-10-15/h3-5,7-8,15-16,18-19H,2,6,9-13H2,1H3/t16-,18-,19-/m1/s1
• InChIKey: AGFNTHGMGOEUHU-BHIYHBOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pentane-1,2-dione
• IUPAC Traditional name: 1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pentane-1,2-dione
• Synonyms: 1-oxo-1-[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-2-pentanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.93693
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7510345
• LogD (pH = 7.4): 2.4069574
• Log P: 2.7883663
• Molar Refractivity: 93.8815 cm^3
• Polarizability: 36.73001 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.2
• LOG S: -3.46
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4