(3S)-1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}pyrrolidin-3-ol

• ChemBase ID: 653946
• Molecular Formular: C11H12ClN3O
• Molecular Mass: 237.68548
• Monoisotopic Mass: 237.0668897
• SMILES: n1c(N2C[C@H](CC2)O)cc(c2c1[nH]cc2)Cl
• Canonical SMILES: O[C@H]1CCN(C1)c1cc(Cl)c2c(n1)[nH]cc2
• InChI: InChI=1S/C11H12ClN3O/c12-9-5-10(15-4-2-7(16)6-15)14-11-8(9)1-3-13-11/h1,3,5,7,16H,2,4,6H2,(H,13,14)/t7-/m0/s1
• InChIKey: AUFCWXISSMASLF-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}pyrrolidin-3-ol
• IUPAC Traditional name: (3S)-1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}pyrrolidin-3-ol
• Synonyms: (3S)-1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.26992
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7351029
• LogD (pH = 7.4): 1.7857554
• Log P: 1.7864434
• Molar Refractivity: 63.346 cm^3
• Polarizability: 24.262335 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.75
• LOG S: -1.57
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 1