methyl 1-[(3R,5S)-5-[(1,3-dihydro-2-benzofuran-5-yl)carbamoyl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 351239
• Molecular Formular: C27H29N5O5
• Molecular Mass: 503.54966
• Monoisotopic Mass: 503.21686905
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1c(OCC=C)cccc1)C(=O)Nc1cc2c(cc1)COC2)C(=O)OC
• Canonical SMILES: C=CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)Nc1ccc2c(c1)COC2)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C27H29N5O5/c1-3-10-37-25-7-5-4-6-18(25)13-31-14-22(32-15-23(29-30-32)27(34)35-2)12-24(31)26(33)28-21-9-8-19-16-36-17-20(19)11-21/h3-9,11,15,22,24H,1,10,12-14,16-17H2,2H3,(H,28,33)/t22-,24+/m1/s1
• InChIKey: FTIBBBJWGWMZHJ-VWNXMTODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3R,5S)-5-[(1,3-dihydro-2-benzofuran-5-yl)carbamoyl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3R,5S)-5-[(1,3-dihydro-2-benzofuran-5-yl)carbamoyl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-{(3R,5S)-1-[2-(allyloxy)benzyl]-5-[(1,3-dihydro-2-benzofuran-5-ylamino)carbonyl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.242971
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.2632408
• LogD (pH = 7.4): 3.1830678
• Log P: 3.2257009
• Molar Refractivity: 150.0248 cm^3
• Polarizability: 52.5435 Å^3
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 2.81
• LOG S: -4.1
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 9