4,5-dimethyl 1-[(3S,5S)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5-[(pyridin-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate

• ChemBase ID: 397883
• Molecular Formular: C27H30N6O6
• Molecular Mass: 534.5637
• Monoisotopic Mass: 534.22268271
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)Cc1c(OCC=C)cccc1)C(=O)NCc1ncccc1)C(=O)OC)C(=O)OC
• Canonical SMILES: C=CCOc1ccccc1CN1C[C@H](C[C@H]1C(=O)NCc1ccccn1)n1nnc(c1C(=O)OC)C(=O)OC
• InChI: InChI=1S/C27H30N6O6/c1-4-13-39-22-11-6-5-9-18(22)16-32-17-20(14-21(32)25(34)29-15-19-10-7-8-12-28-19)33-24(27(36)38-3)23(30-31-33)26(35)37-2/h4-12,20-21H,1,13-17H2,2-3H3,(H,29,34)/t20-,21-/m0/s1
• InChIKey: XFBITWWGEFJFCQ-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl 1-[(3S,5S)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5-[(pyridin-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate
• IUPAC Traditional name: 4,5-dimethyl 1-[(3S,5S)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5-[(pyridin-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1,2,3-triazole-4,5-dicarboxylate
• Synonyms: dimethyl 1-((3S,5S)-1-[2-(allyloxy)benzyl]-5-{[(2-pyridinylmethyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4,5-dicarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.935744
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.3245249
• LogD (pH = 7.4): 2.067652
• Log P: 2.092879
• Molar Refractivity: 152.181 cm^3
• Polarizability: 54.33899 Å^3
• Polar Surface Area: 137.77 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 10
• H Donor: 1
• Log P: 1.35
• LOG S: -4.98
• Polar Surface Area: 137.77 Å^2
• Rotatable Bonds: 11