methyl 1-[(3S,5S)-5-{[2-(1H-indol-3-yl)ethyl]carbamoyl}-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 589297
• Molecular Formular: C24H26N6O3S
• Molecular Mass: 478.56664
• Monoisotopic Mass: 478.17870972
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1cscc1)C(=O)NCCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NCCc1c[nH]c2c1cccc2)Cc1cscc1
• InChI: InChI=1S/C24H26N6O3S/c1-33-24(32)21-14-30(28-27-21)18-10-22(29(13-18)12-16-7-9-34-15-16)23(31)25-8-6-17-11-26-20-5-3-2-4-19(17)20/h2-5,7,9,11,14-15,18,22,26H,6,8,10,12-13H2,1H3,(H,25,31)/t18-,22-/m0/s1
• InChIKey: GQRNTNYMOUXBOZ-AVRDEDQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3S,5S)-5-{[2-(1H-indol-3-yl)ethyl]carbamoyl}-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3S,5S)-5-{[2-(1H-indol-3-yl)ethyl]carbamoyl}-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-[(3S,5S)-5-({[2-(1H-indol-3-yl)ethyl]amino}carbonyl)-1-(3-thienylmethyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.942738
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6082263
• LogD (pH = 7.4): 2.808157
• Log P: 2.899888
• Molar Refractivity: 140.2787 cm^3
• Polarizability: 50.477898 Å^3
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.82
• LOG S: -5.5
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 8