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

• ChemBase ID: 327381
• Molecular Formular: C27H27N5O4
• Molecular Mass: 485.53438
• Monoisotopic Mass: 485.20630437
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1occc1)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NC(c1ccccc1)c1ccccc1)Cc1ccco1
• InChI: InChI=1S/C27H27N5O4/c1-35-27(34)23-18-32(30-29-23)21-15-24(31(16-21)17-22-13-8-14-36-22)26(33)28-25(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-14,18,21,24-25H,15-17H2,1H3,(H,28,33)/t21-,24+/m1/s1
• InChIKey: XDGPRKPJEVAMAS-QPPBQGQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3R,5S)-5-[(diphenylmethyl)carbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3R,5S)-5-(diphenylmethylcarbamoyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-[(3R,5S)-5-{[(diphenylmethyl)amino]carbonyl}-1-(2-furylmethyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.278202
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4909117
• LogD (pH = 7.4): 3.5191312
• Log P: 3.5765097
• Molar Refractivity: 144.0051 cm^3
• Polarizability: 51.241055 Å^3
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 4.5
• LOG S: -4.95
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 8