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

• ChemBase ID: 694788
• Molecular Formular: C25H29N5O4S
• Molecular Mass: 495.59386
• Monoisotopic Mass: 495.19402543
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccc(SC)cc1)C(=O)NCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)SC)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C25H29N5O4S/c1-33-20-8-4-17(5-9-20)13-26-24(31)23-12-19(30-16-22(27-28-30)25(32)34-2)15-29(23)14-18-6-10-21(35-3)11-7-18/h4-11,16,19,23H,12-15H2,1-3H3,(H,26,31)/t19-,23+/m1/s1
• InChIKey: YHHNXOGDVQGVHB-XXBNENTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.569054
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0697644
• LogD (pH = 7.4): 3.1385007
• Log P: 3.2025688
• Molar Refractivity: 146.5535 cm^3
• Polarizability: 52.192234 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 4.45
• LOG S: -4.78
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 7