(2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(2-ethoxyphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 855443
• Molecular Formular: C22H25ClN6O2
• Molecular Mass: 440.9259
• Monoisotopic Mass: 440.17275175
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCc1c(Cl)cccc1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)NCc1ccccc1Cl)n1cnnn1
• InChI: InChI=1S/C22H25ClN6O2/c1-2-31-21-10-6-4-8-17(21)13-28-14-18(29-15-25-26-27-29)11-20(28)22(30)24-12-16-7-3-5-9-19(16)23/h3-10,15,18,20H,2,11-14H2,1H3,(H,24,30)/t18-,20+/m1/s1
• InChIKey: DCTPRWDKKJYZQO-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(2-ethoxyphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(2-ethoxyphenyl)methyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-(2-chlorobenzyl)-1-(2-ethoxybenzyl)-4-(1H-tetrazol-1-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.339384
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6002222
• LogD (pH = 7.4): 2.6219893
• Log P: 2.6783588
• Molar Refractivity: 131.9109 cm^3
• Polarizability: 45.72255 Å^3
• Polar Surface Area: 85.17 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: 3.73
• LOG S: -4.26
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6