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

• ChemBase ID: 503081
• Molecular Formular: C26H35N5O4
• Molecular Mass: 481.5872
• Monoisotopic Mass: 481.26890463
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1c(OCC=C)cccc1)C(=O)NC1CCCCCC1)C(=O)OC
• Canonical SMILES: C=CCOc1ccccc1CN1C[C@H](C[C@H]1C(=O)NC1CCCCCC1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C26H35N5O4/c1-3-14-35-24-13-9-8-10-19(24)16-30-17-21(31-18-22(28-29-31)26(33)34-2)15-23(30)25(32)27-20-11-6-4-5-7-12-20/h3,8-10,13,18,20-21,23H,1,4-7,11-12,14-17H2,2H3,(H,27,32)/t21-,23-/m0/s1
• InChIKey: BUBWPSWWMDRPHU-GMAHTHKFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.851004
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.665415
• LogD (pH = 7.4): 3.756817
• Log P: 3.8249676
• Molar Refractivity: 143.9599 cm^3
• Polarizability: 51.477863 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 5.37
• LOG S: -5.04
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 9