(2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(1H-imidazol-4-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 443129
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1nc[nH]c1
• Canonical SMILES: c1[nH]cc(n1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N4O2/c1-2-17-18(26-12-25-17)7-14(1)16-10-24(9-15-8-21-11-22-15)19-13-3-5-23(6-4-13)20(16)19/h1-2,7-8,11,13,16,19-20H,3-6,9-10,12H2,(H,21,22)/t16-,19-,20-/m1/s1
• InChIKey: COOCAIVIJSLMOH-NSISKUIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(1H-imidazol-4-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(1H-imidazol-4-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(1,3-benzodioxol-5-yl)-5-(1H-imidazol-4-ylmethyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0315967
• LogD (pH = 7.4): -0.07555217
• Log P: 1.4378563
• Molar Refractivity: 97.8485 cm^3
• Polarizability: 38.40078 Å^3
• Polar Surface Area: 53.62 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: 1.16
• LOG S: -1.75
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 3