methyl 1-[(3R,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 597812
• Molecular Formular: C26H26N6O3S
• Molecular Mass: 502.58804
• Monoisotopic Mass: 502.17870972
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1cc2c(nccc2)cc1)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)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C26H26N6O3S/c1-35-26(34)23-16-32(30-29-23)20-13-24(25(33)28-19-6-3-7-21(12-19)36-2)31(15-20)14-17-8-9-22-18(11-17)5-4-10-27-22/h3-12,16,20,24H,13-15H2,1-2H3,(H,28,33)/t20-,24+/m1/s1
• InChIKey: BFVOIJIBBLLTEW-YKSBVNFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3R,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-(quinolin-6-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-6-ylmethyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-[(3R,5S)-5-({[3-(methylthio)phenyl]amino}carbonyl)-1-(6-quinolinylmethyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.162265
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3818786
• LogD (pH = 7.4): 3.6909
• Log P: 3.81099
• Molar Refractivity: 150.9574 cm^3
• Polarizability: 54.41859 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: -5.83
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 6