methyl 1-[(3S,5S)-1-benzyl-5-[(quinolin-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 346915
• Molecular Formular: C26H26N6O3
• Molecular Mass: 470.52304
• Monoisotopic Mass: 470.20663872
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)NCc1nc2c(cc1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)NCc1ccc2c(n1)cccc2
• InChI: InChI=1S/C26H26N6O3/c1-35-26(34)23-17-32(30-29-23)21-13-24(31(16-21)15-18-7-3-2-4-8-18)25(33)27-14-20-12-11-19-9-5-6-10-22(19)28-20/h2-12,17,21,24H,13-16H2,1H3,(H,27,33)/t21-,24-/m0/s1
• InChIKey: HPROQTJLNFGFMJ-URXFXBBRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.317116
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5569074
• LogD (pH = 7.4): 2.8523498
• Log P: 2.9711494
• Molar Refractivity: 140.7305 cm^3
• Polarizability: 51.386147 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.86
• LOG S: -5.09
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 7