methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-1-ethyl-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 396886
• Molecular Formular: C23H30N4O4
• Molecular Mass: 426.5087
• Monoisotopic Mass: 426.22670546
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCC1CC=CCC1)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCC1CCC=CC1
• InChI: InChI=1S/C23H30N4O4/c1-3-27-20(23(29)30-2)19(26-22(28)16-9-10-31-14-16)18-11-17(13-25-21(18)27)24-12-15-7-5-4-6-8-15/h4-5,11,13,15-16,24H,3,6-10,12,14H2,1-2H3,(H,26,28)
• InChIKey: SBBOUNBWORLWKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-1-ethyl-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(cyclohex-3-en-1-ylmethyl)amino]-1-ethyl-3-(oxolane-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(3-cyclohexen-1-ylmethyl)amino]-1-ethyl-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247653
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.958886
• LogD (pH = 7.4): 2.9707413
• Log P: 2.9709542
• Molar Refractivity: 122.4024 cm^3
• Polarizability: 45.44926 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.23
• LOG S: -6.09
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 6