3-{2-oxo-2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethyl}imidazolidine-2,4-dione

• ChemBase ID: 599103
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CN1C(=O)NCC1=O
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C20H24N4O3/c25-16-10-21-20(27)24(16)12-17(26)23-11-15(13-4-2-1-3-5-13)19-18(23)14-6-8-22(19)9-7-14/h1-5,14-15,18-19H,6-12H2,(H,21,27)/t15-,18-,19-/m1/s1
• InChIKey: HGMCDVARIRGSTA-ATZDWAIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-oxo-2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethyl}imidazolidine-2,4-dione
• Synonyms: 3-{2-oxo-2-[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]ethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.219102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9770145
• LogD (pH = 7.4): -1.2138652
• Log P: -0.17117317
• Molar Refractivity: 98.6913 cm^3
• Polarizability: 38.374485 Å^3
• Polar Surface Area: 72.96 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: 0.88
• LOG S: -2.64
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 3