(2r,4r)-2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione

• ChemBase ID: 748874
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)[C@@H]1C[C@]2(C(=O)NC(=O)N2)C1
• Canonical SMILES: O=C1NC(=O)[C@@]2(N1)C[C@H](C2)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H26N4O3/c27-19(15-10-22(11-15)20(28)23-21(29)24-22)26-12-16(13-4-2-1-3-5-13)18-17(26)14-6-8-25(18)9-7-14/h1-5,14-18H,6-12H2,(H2,23,24,28,29)/t15-,16-,17-,18-,22-/m1/s1
• InChIKey: PULPOOLACGYMNN-BGSOBKSBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2r,4r)-2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione
• IUPAC Traditional name: (2r,4r)-2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione
• Synonyms: (2S*,4R*)-2-{[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}-5,7-diazaspiro[3.4]octane-6,8-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.620183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2789574
• LogD (pH = 7.4): -0.5138856
• Log P: 0.30265683
• Molar Refractivity: 105.8019 cm^3
• Polarizability: 41.325775 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -3.25
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2