methyl 5-(cyclopentylamino)-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 511919
• Molecular Formular: C27H32N4O4
• Molecular Mass: 476.56738
• Monoisotopic Mass: 476.24235552
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NC1CCCC1)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CCc1ccccc1)ncc(c2)NC1CCCC1
• InChI: InChI=1S/C27H32N4O4/c1-34-27(33)24-23(30-26(32)19-12-14-35-17-19)22-15-21(29-20-9-5-6-10-20)16-28-25(22)31(24)13-11-18-7-3-2-4-8-18/h2-4,7-8,15-16,19-20,29H,5-6,9-14,17H2,1H3,(H,30,32)
• InChIKey: UXSZAGBAMGMNAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(cyclopentylamino)-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-(cyclopentylamino)-3-(oxolane-3-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-(cyclopentylamino)-1-(2-phenylethyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Polarizability: 51.514534 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 11.2471895
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.21938
• LogD (pH = 7.4): 4.2294316
• Log P: 4.229621
• Molar Refractivity: 136.573 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 2
• Log P: 5.1
• LOG S: -6.99