(2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(1H-pyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 324725
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)c1n[nH]cc1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)c1n[nH]cc1
• InChI: InChI=1S/C20H22N4O3/c25-20(15-3-6-21-22-15)24-10-14(13-1-2-16-17(9-13)27-11-26-16)19-18(24)12-4-7-23(19)8-5-12/h1-3,6,9,12,14,18-19H,4-5,7-8,10-11H2,(H,21,22)/t14-,18-,19-/m1/s1
• InChIKey: KOHUPVWZFLQSAN-NIKGAXFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(1H-pyrazole-3-carbonyl)-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-pyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(1,3-benzodioxol-5-yl)-5-(1H-pyrazol-3-ylcarbonyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.293643
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5842295
• LogD (pH = 7.4): 1.0962778
• Log P: 1.5214844
• Molar Refractivity: 99.0604 cm^3
• Polarizability: 37.977024 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.73
• LOG S: -2.5
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 2