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

• ChemBase ID: 736497
• Molecular Formular: C21H22N4O4
• Molecular Mass: 394.42378
• Monoisotopic Mass: 394.1641052
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)c1ncc(nc1)O
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N4O4/c26-18-9-22-15(8-23-18)21(27)25-10-14(13-1-2-16-17(7-13)29-11-28-16)20-19(25)12-3-5-24(20)6-4-12/h1-2,7-9,12,14,19-20H,3-6,10-11H2,(H,23,26)/t14-,19+,20+/m0/s1
• InChIKey: RAVYMBYOBLKOEX-VHKYSDTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyrazin-2-ol
• IUPAC Traditional name: 5-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyrazin-2-ol
• Synonyms: 5-{[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}pyrazin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.694576
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.9835741
• LogD (pH = 7.4): 0.67762357
• Log P: 1.0728478
• Molar Refractivity: 103.3536 cm^3
• Polarizability: 40.008747 Å^3
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.92
• LOG S: -2.86
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 2