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

• ChemBase ID: 530787
• 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)c1cc(OC)ccc1)N1CCC2CC1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C22H25N5O/c1-28-16-4-2-3-15(11-16)18-12-27(19-14-6-9-26(10-7-14)20(18)19)22-17-5-8-23-21(17)24-13-25-22/h2-5,8,11,13-14,18-20H,6-7,9-10,12H2,1H3,(H,23,24,25)/t18-,19+,20+/m0/s1
• InChIKey: RGXHDXDVXGSJMV-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(3-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-(3-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-(3-methoxyphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.560467
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.67387384
• LogD (pH = 7.4): 1.61073
• Log P: 2.997768
• Molar Refractivity: 110.015 cm^3
• Polarizability: 42.17034 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