(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 384140
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: N1(c2c3c(ncn2)[nH]cc3)[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)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C22H23N5O2/c1-2-17-18(29-12-28-17)9-14(1)16-10-27(19-13-4-7-26(8-5-13)20(16)19)22-15-3-6-23-21(15)24-11-25-22/h1-3,6,9,11,13,16,19-20H,4-5,7-8,10,12H2,(H,23,24,25)/t16-,19+,20+/m0/s1
• InChIKey: GHOAGHKTAARPOF-PWIZWCRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.559815
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.787522
• LogD (pH = 7.4): 1.539799
• Log P: 2.7786727
• Molar Refractivity: 109.3187 cm^3
• Polarizability: 42.11259 Å^3
• Polar Surface Area: 66.51 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: 2.92
• LOG S: -3.52
• Polar Surface Area: 66.51 Å^2
• Rotatable Bonds: 2