methyl 1-[(3R,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-(quinolin-8-ylmethyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 410920
• Molecular Formular: C26H26N6O3S
• Molecular Mass: 502.58804
• Monoisotopic Mass: 502.17870972
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(Cc2c3ncccc3ccc2)C1)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)Cc1cccc2c1nccc2
• InChI: InChI=1S/C26H26N6O3S/c1-35-26(34)22-16-32(30-29-22)20-13-23(25(33)28-19-9-4-10-21(12-19)36-2)31(15-20)14-18-7-3-6-17-8-5-11-27-24(17)18/h3-12,16,20,23H,13-15H2,1-2H3,(H,28,33)/t20-,23+/m1/s1
• InChIKey: BFQJJMOWWNQCBT-OFNKIYASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3R,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-(quinolin-8-ylmethyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3R,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-(quinolin-8-ylmethyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-[(3R,5S)-5-({[3-(methylthio)phenyl]amino}carbonyl)-1-(8-quinolinylmethyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.162269
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.222275
• LogD (pH = 7.4): 3.6404052
• Log P: 3.81099
• Molar Refractivity: 150.9574 cm^3
• Polarizability: 54.41964 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 4.39
• LOG S: -5.59
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 6