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

• ChemBase ID: 825797
• Molecular Formular: C23H32ClN5O3
• Molecular Mass: 461.98488
• Monoisotopic Mass: 461.21936759
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CC(CC)CC)C(=O)NCCc1cc(Cl)ccc1)C(=O)OC
• Canonical SMILES: CCC(CN1C[C@@H](C[C@H]1C(=O)NCCc1cccc(c1)Cl)n1nnc(c1)C(=O)OC)CC
• InChI: InChI=1S/C23H32ClN5O3/c1-4-16(5-2)13-28-14-19(29-15-20(26-27-29)23(31)32-3)12-21(28)22(30)25-10-9-17-7-6-8-18(24)11-17/h6-8,11,15-16,19,21H,4-5,9-10,12-14H2,1-3H3,(H,25,30)/t19-,21+/m1/s1
• InChIKey: GDVKGRWDCZXHOI-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.532546
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3709167
• LogD (pH = 7.4): 3.1448238
• Log P: 4.033696
• Molar Refractivity: 135.2248 cm^3
• Polarizability: 48.131252 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.42
• LOG S: -4.99
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8