methyl 1-[(3R,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 573685
• Molecular Formular: C29H36N6O3S
• Molecular Mass: 548.69954
• Monoisotopic Mass: 548.25696004
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)C1CCN(CC1)CCc1ccccc1)C(=O)Nc1cc(SC)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)Nc1cccc(c1)SC)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C29H36N6O3S/c1-38-29(37)26-20-35(32-31-26)24-18-27(28(36)30-22-9-6-10-25(17-22)39-2)34(19-24)23-12-15-33(16-13-23)14-11-21-7-4-3-5-8-21/h3-10,17,20,23-24,27H,11-16,18-19H2,1-2H3,(H,30,36)/t24-,27+/m1/s1
• InChIKey: GAFOZYYABFYZLX-SQHAQQRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3R,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3R,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-{(3R,5S)-5-({[3-(methylthio)phenyl]amino}carbonyl)-1-[1-(2-phenylethyl)-4-piperidinyl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.162422
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.048847422
• LogD (pH = 7.4): 1.9734393
• Log P: 3.9688027
• Molar Refractivity: 167.2422 cm^3
• Polarizability: 59.584007 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 4.57
• LOG S: -5.57
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 8