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

• ChemBase ID: 818530
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)c1nnccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)c1cccnn1
• InChI: InChI=1S/C21H22N4O3/c26-21(16-2-1-7-22-23-16)25-11-15(14-3-4-17-18(10-14)28-12-27-17)20-19(25)13-5-8-24(20)9-6-13/h1-4,7,10,13,15,19-20H,5-6,8-9,11-12H2/t15-,19-,20-/m1/s1
• InChIKey: WYAQRYBMWXXPNO-CDHQVMDDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0483344
• LogD (pH = 7.4): 0.61930436
• Log P: 1.019858
• Molar Refractivity: 103.0794 cm^3
• Polarizability: 39.377266 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.78
• LOG S: -2.62
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 2