(2R,6S)-2,6-dimethyl-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}morpholine

• ChemBase ID: 431461
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: n1c(N2C[C@@H](O[C@@H](C2)C)C)ccc2c1[nH]cc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C13H17N3O/c1-9-7-16(8-10(2)17-9)12-4-3-11-5-6-14-13(11)15-12/h3-6,9-10H,7-8H2,1-2H3,(H,14,15)/t9-,10+
• InChIKey: ZDJZMSBYCOFFTP-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-2,6-dimethyl-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}morpholine
• IUPAC Traditional name: (2R,6S)-2,6-dimethyl-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}morpholine
• Synonyms: 6-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0246894
• LogD (pH = 7.4): 2.5259461
• Log P: 2.5389485
• Molar Refractivity: 67.5944 cm^3
• Polarizability: 26.122032 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.37
• LOG S: -2.06
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 1