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

• ChemBase ID: 550043
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: N1(c2c3c(ncn2)[nH]cc3)[C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C22H25N5O/c1-28-18-5-3-2-4-15(18)17-12-27(19-14-7-10-26(11-8-14)20(17)19)22-16-6-9-23-21(16)24-13-25-22/h2-6,9,13-14,17,19-20H,7-8,10-12H2,1H3,(H,23,24,25)/t17-,19+,20+/m0/s1
• InChIKey: HRZYHLMMGVWJAS-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.560431
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6745237
• LogD (pH = 7.4): 1.6174328
• Log P: 2.997768
• Molar Refractivity: 110.015 cm^3
• Polarizability: 42.17129 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -3.47
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 3