methyl 1-[(3S,5S)-1-cyclopentyl-5-{[2-(4-fluorophenyl)ethyl]carbamoyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 470400
• Molecular Formular: C22H28FN5O3
• Molecular Mass: 429.4878232
• Monoisotopic Mass: 429.217618
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)C1CCCC1)C(=O)NCCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccc(cc1)F)C1CCCC1
• InChI: InChI=1S/C22H28FN5O3/c1-31-22(30)19-14-28(26-25-19)18-12-20(27(13-18)17-4-2-3-5-17)21(29)24-11-10-15-6-8-16(23)9-7-15/h6-9,14,17-18,20H,2-5,10-13H2,1H3,(H,24,29)/t18-,20-/m0/s1
• InChIKey: LQXYKNXVQJKRQE-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3S,5S)-1-cyclopentyl-5-{[2-(4-fluorophenyl)ethyl]carbamoyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3S,5S)-1-cyclopentyl-5-{[2-(4-fluorophenyl)ethyl]carbamoyl}pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-[(3S,5S)-1-cyclopentyl-5-({[2-(4-fluorophenyl)ethyl]amino}carbonyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.413619
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3947923
• LogD (pH = 7.4): 2.1496
• Log P: 2.7936149
• Molar Refractivity: 124.1034 cm^3
• Polarizability: 43.388943 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.88
• LOG S: -4.62
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7