(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(9H-purin-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 388713
• Molecular Formular: C21H22N6O2
• Molecular Mass: 390.43838
• Monoisotopic Mass: 390.18042397
• SMILES: N1(c2c3c([nH]cn3)ncn2)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: C1Oc2c(O1)cc(cc2)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C21H22N6O2/c1-2-15-16(29-11-28-15)7-13(1)14-8-27(18-12-3-5-26(6-4-12)19(14)18)21-17-20(23-9-22-17)24-10-25-21/h1-2,7,9-10,12,14,18-19H,3-6,8,11H2,(H,22,23,24,25)/t14-,18+,19+/m0/s1
• InChIKey: BBHNKYBBLIAOTD-GDIGMMSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(9H-purin-6-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(9H-purin-6-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(9H-purin-6-yl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.855012
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.9131946
• LogD (pH = 7.4): 0.84711856
• Log P: 1.7962102
• Molar Refractivity: 107.1427 cm^3
• Polarizability: 41.2411 Å^3
• Polar Surface Area: 79.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.21
• LOG S: -3.78
• Polar Surface Area: 79.4 Å^2
• Rotatable Bonds: 2