methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-(oxolane-2-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 492120
• Molecular Formular: C30H37N5O5
• Molecular Mass: 547.64528
• Monoisotopic Mass: 547.27946931
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC1CCN(C(=O)C)CC1)NC(=O)C1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCCc2ccccc2)c2c(c1NC(=O)C1CCCO1)cc(cn2)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C30H37N5O5/c1-20(36)34-15-12-22(13-16-34)32-23-18-24-26(33-29(37)25-11-7-17-40-25)27(30(38)39-2)35(28(24)31-19-23)14-6-10-21-8-4-3-5-9-21/h3-5,8-9,18-19,22,25,32H,6-7,10-17H2,1-2H3,(H,33,37)
• InChIKey: JHYRTJIAYJYKSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-(oxolane-2-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-(oxolane-2-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(1-acetyl-4-piperidinyl)amino]-1-(3-phenylpropyl)-3-[(tetrahydro-2-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.69145
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.8745377
• LogD (pH = 7.4): 2.884138
• Log P: 2.8844757
• Molar Refractivity: 154.2271 cm^3
• Polarizability: 58.263275 Å^3
• Polar Surface Area: 114.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.96
• LOG S: -6.54
• Polar Surface Area: 114.79 Å^2
• Rotatable Bonds: 9