(1R,5R)-6-(cyclobutylmethyl)-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 440325
• Molecular Formular: C18H25N5
• Molecular Mass: 311.4246
• Monoisotopic Mass: 311.21099583
• SMILES: N1(c2c3c(ncn2)[nH]cc3)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: C1CC(C1)CN1C[C@H]2CC[C@@H]1CN(C2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H25N5/c1-2-13(3-1)8-22-9-14-4-5-15(22)11-23(10-14)18-16-6-7-19-17(16)20-12-21-18/h6-7,12-15H,1-5,8-11H2,(H,19,20,21)/t14-,15-/m1/s1
• InChIKey: FDRASUMYFNPANC-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(cyclobutylmethyl)-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(cyclobutylmethyl)-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: 4-[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-7H-pyrrolo[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.587244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1898394
• LogD (pH = 7.4): 0.43749696
• Log P: 2.8608127
• Molar Refractivity: 92.918 cm^3
• Polarizability: 35.66416 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -2.86
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3