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

• ChemBase ID: 789185
• Molecular Formular: C30H30FN5O4
• Molecular Mass: 543.5887032
• Monoisotopic Mass: 543.22818269
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1c(cc(cc1)OC)F)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@@H](C[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C30H30FN5O4/c1-39-24-14-13-22(25(31)16-24)17-35-18-23(36-19-26(33-34-36)30(38)40-2)15-27(35)29(37)32-28(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,16,19,23,27-28H,15,17-18H2,1-2H3,(H,32,37)/t23-,27+/m1/s1
• InChIKey: KYVILWABRDIDQS-KCWPFWIISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.904667
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.8452902
• LogD (pH = 7.4): 4.4823804
• Log P: 4.5012937
• Molar Refractivity: 158.2938 cm^3
• Polarizability: 56.55826 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 4.21
• LOG S: -5.96
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 8