4,5-dimethyl 1-[(3S,5S)-5-[(1,3-dihydro-2-benzofuran-5-yl)carbamoyl]-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate

• ChemBase ID: 474433
• Molecular Formular: C26H27N5O7
• Molecular Mass: 521.52188
• Monoisotopic Mass: 521.19104823
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)C/C=C/c1occc1)C(=O)Nc1cc2c(cc1)COC2)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(nnn1[C@@H]1CN([C@@H](C1)C(=O)Nc1ccc2c(c1)COC2)C/C=C/c1ccco1)C(=O)OC
• InChI: InChI=1S/C26H27N5O7/c1-35-25(33)22-23(26(34)36-2)31(29-28-22)19-12-21(30(13-19)9-3-5-20-6-4-10-38-20)24(32)27-18-8-7-16-14-37-15-17(16)11-18/h3-8,10-11,19,21H,9,12-15H2,1-2H3,(H,27,32)/b5-3+/t19-,21-/m0/s1
• InChIKey: ZPOYMZPUQRKYPU-UEDNFGOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl 1-[(3S,5S)-5-[(1,3-dihydro-2-benzofuran-5-yl)carbamoyl]-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate
• IUPAC Traditional name: 4,5-dimethyl 1-[(3S,5S)-5-[(1,3-dihydro-2-benzofuran-5-yl)carbamoyl]-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]pyrrolidin-3-yl]-1,2,3-triazole-4,5-dicarboxylate
• Synonyms: dimethyl 1-{(3S,5S)-5-[(1,3-dihydro-2-benzofuran-5-ylamino)carbonyl]-1-[(2E)-3-(2-furyl)-2-propen-1-yl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4,5-dicarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.242982
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6805218
• LogD (pH = 7.4): 2.231366
• Log P: 2.2457628
• Molar Refractivity: 149.0112 cm^3
• Polarizability: 51.499397 Å^3
• Polar Surface Area: 138.02 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 10
• H Donor: 1
• Log P: 1.38
• LOG S: -4.76
• Polar Surface Area: 138.02 Å^2
• Rotatable Bonds: 8