methyl 1-[(3R,5S)-1-[(3-hydroxyphenyl)methyl]-5-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 562083
• Molecular Formular: C24H24F3N5O4
• Molecular Mass: 503.4736696
• Monoisotopic Mass: 503.17803893
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1cc(O)ccc1)C(=O)NCc1cc(C(F)(F)F)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NCc1cccc(c1)C(F)(F)F)Cc1cccc(c1)O
• InChI: InChI=1S/C24H24F3N5O4/c1-36-23(35)20-14-32(30-29-20)18-10-21(31(13-18)12-16-5-3-7-19(33)9-16)22(34)28-11-15-4-2-6-17(8-15)24(25,26)27/h2-9,14,18,21,33H,10-13H2,1H3,(H,28,34)/t18-,21+/m1/s1
• InChIKey: ZTVKHHXZLTYWNM-NQIIRXRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3R,5S)-1-[(3-hydroxyphenyl)methyl]-5-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3R,5S)-1-[(3-hydroxyphenyl)methyl]-5-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-[(3R,5S)-1-(3-hydroxybenzyl)-5-({[3-(trifluoromethyl)benzyl]amino}carbonyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.416659
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3146
• LogD (pH = 7.4): 3.2562041
• Log P: 3.3063061
• Molar Refractivity: 135.286 cm^3
• Polarizability: 46.546215 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 4.19
• LOG S: -5.47
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 7