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

• ChemBase ID: 454103
• Molecular Formular: C30H36N4O4
• Molecular Mass: 516.63124
• Monoisotopic Mass: 516.27365565
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCC1CC=CCC1)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCC1CCC=CC1
• InChI: InChI=1S/C30H36N4O4/c1-37-30(36)27-26(33-29(35)23-14-16-38-20-23)25-17-24(31-18-22-11-6-3-7-12-22)19-32-28(25)34(27)15-8-13-21-9-4-2-5-10-21/h2-6,9-10,17,19,22-23,31H,7-8,11-16,18,20H2,1H3,(H,33,35)
• InChIKey: RVSZIPLBPHDYOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247439
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.0598526
• LogD (pH = 7.4): 5.071637
• Log P: 5.0718493
• Molar Refractivity: 151.6224 cm^3
• Polarizability: 56.7951 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 6.17
• LOG S: -8.16
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10