methyl (2S,4R)-1-methyl-4-({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)pyrrolidine-2-carboxylate

• ChemBase ID: 629967
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)Nc1nc2[nH]ccc2cc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)Nc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C14H18N4O2/c1-18-8-10(7-11(18)14(19)20-2)16-12-4-3-9-5-6-15-13(9)17-12/h3-6,10-11H,7-8H2,1-2H3,(H2,15,16,17)/t10-,11+/m1/s1
• InChIKey: JFYAWNLAJJKBPD-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-methyl-4-({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-methyl-4-{1H-pyrrolo[2,3-b]pyridin-6-ylamino}pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-6-ylamino)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.505487
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14676636
• LogD (pH = 7.4): 1.0369684
• Log P: 1.0917132
• Molar Refractivity: 76.6322 cm^3
• Polarizability: 29.564934 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.98
• LOG S: -1.03
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4