methyl 4-{[(2S,4R)-2-[(diphenylmethyl)carbamoyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidin-1-yl]methyl}benzoate

• ChemBase ID: 462941
• Molecular Formular: C28H28N6O3
• Molecular Mass: 496.56032
• Monoisotopic Mass: 496.22228879
• SMILES: N1([C@H](C(=O)NC(c2ccccc2)c2ccccc2)C[C@@H](n2nnnc2)C1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)n1cnnn1
• InChI: InChI=1S/C28H28N6O3/c1-37-28(36)23-14-12-20(13-15-23)17-33-18-24(34-19-29-31-32-34)16-25(33)27(35)30-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,19,24-26H,16-18H2,1H3,(H,30,35)/t24-,25+/m1/s1
• InChIKey: OBJRWUAINOVDOE-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2S,4R)-2-[(diphenylmethyl)carbamoyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidin-1-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(2S,4R)-2-(diphenylmethylcarbamoyl)-4-(1,2,3,4-tetrazol-1-yl)pyrrolidin-1-yl]methyl}benzoate
• Synonyms: methyl 4-{[(2S,4R)-2-{[(diphenylmethyl)amino]carbonyl}-4-(1H-tetrazol-1-yl)-1-pyrrolidinyl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.512648
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4007416
• LogD (pH = 7.4): 3.5769513
• Log P: 3.6628945
• Molar Refractivity: 152.2024 cm^3
• Polarizability: 53.482555 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.89
• LOG S: -5.22
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 8