methyl 1-[(3S,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 743660
• Molecular Formular: C26H28ClN5O3
• Molecular Mass: 493.98522
• Monoisotopic Mass: 493.18806746
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)C/C=C/c1ccccc1)C(=O)NCCc1cc(Cl)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1C[C@H](N(C1)C/C=C/c1ccccc1)C(=O)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C26H28ClN5O3/c1-35-26(34)23-18-32(30-29-23)22-16-24(25(33)28-13-12-20-9-5-11-21(27)15-20)31(17-22)14-6-10-19-7-3-2-4-8-19/h2-11,15,18,22,24H,12-14,16-17H2,1H3,(H,28,33)/b10-6+/t22-,24-/m0/s1
• InChIKey: AGOIGTPMLRHEIZ-VJPHASRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3S,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3S,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-{(3S,5S)-5-({[2-(3-chlorophenyl)ethyl]amino}carbonyl)-1-[(2E)-3-phenyl-2-propen-1-yl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462259
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.875115
• LogD (pH = 7.4): 4.12832
• Log P: 4.2346444
• Molar Refractivity: 147.2098 cm^3
• Polarizability: 52.010406 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 5.44
• LOG S: -6.35
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 9