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

• ChemBase ID: 553986
• Molecular Formular: C28H32N4O4
• Molecular Mass: 488.57808
• Monoisotopic Mass: 488.24235552
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCC1CC=CCC1)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCC1CCC=CC1
• InChI: InChI=1S/C28H32N4O4/c1-35-28(34)25-24(31-27(33)20-11-6-3-7-12-20)23-15-21(29-16-19-9-4-2-5-10-19)17-30-26(23)32(25)18-22-13-8-14-36-22/h2-4,6-7,11-12,15,17,19,22,29H,5,8-10,13-14,16,18H2,1H3,(H,31,33)
• InChIKey: IISHNDZGZLWHBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-benzamido-5-[(cyclohex-3-en-1-ylmethyl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-benzamido-5-[(cyclohex-3-en-1-ylmethyl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(benzoylamino)-5-[(3-cyclohexen-1-ylmethyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0827
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.743272
• LogD (pH = 7.4): 4.7544208
• Log P: 4.7545652
• Molar Refractivity: 142.5833 cm^3
• Polarizability: 53.164314 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.48
• LOG S: -7.97
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8