methyl (2S,4S)-1-benzyl-4-(2-methoxybenzamido)pyrrolidine-2-carboxylate

• ChemBase ID: 337830
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(OC)cccc2)C1)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C21H24N2O4/c1-26-19-11-7-6-10-17(19)20(24)22-16-12-18(21(25)27-2)23(14-16)13-15-8-4-3-5-9-15/h3-11,16,18H,12-14H2,1-2H3,(H,22,24)/t16-,18-/m0/s1
• InChIKey: HCPNLNODQUNWTG-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-benzyl-4-(2-methoxybenzamido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-benzyl-4-(2-methoxybenzamido)pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-1-benzyl-4-[(2-methoxybenzoyl)amino]-L-prolinate

CALCULATED PROPERTIES

JChem

• Polarizability: 39.72786 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.24097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9086274
• LogD (pH = 7.4): 2.4050424
• Log P: 2.4170442
• Molar Refractivity: 102.2936 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 3.1
• LOG S: -3.77