methyl 4-({[(3S,5S)-1-benzyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]amino}methyl)benzoate

• ChemBase ID: 365609
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1ccc(C(=O)OC)cc1)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H29N3O3/c1-3-24-22(27)21-13-20(16-26(21)15-18-7-5-4-6-8-18)25-14-17-9-11-19(12-10-17)23(28)29-2/h4-12,20-21,25H,3,13-16H2,1-2H3,(H,24,27)/t20-,21-/m0/s1
• InChIKey: VJWOETCUVLXSQT-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[(3S,5S)-1-benzyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]amino}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[(3S,5S)-1-benzyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]amino}methyl)benzoate
• Synonyms: methyl 4-[({(3S,5S)-1-benzyl-5-[(ethylamino)carbonyl]-3-pyrrolidinyl}amino)methyl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.519241
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4742464
• LogD (pH = 7.4): 1.0910765
• Log P: 2.689872
• Molar Refractivity: 113.827 cm^3
• Polarizability: 44.443825 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.23
• LOG S: -3.05
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7