methyl (2S,4R)-4-cyclohexaneamido-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase ID: 485256
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)C2CCCCC2)C1)Cc1ccc(cc1)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)OC)NC(=O)C1CCCCC1
• InChI: InChI=1S/C21H30N2O4/c1-26-18-10-8-15(9-11-18)13-23-14-17(12-19(23)21(25)27-2)22-20(24)16-6-4-3-5-7-16/h8-11,16-17,19H,3-7,12-14H2,1-2H3,(H,22,24)/t17-,19+/m1/s1
• InChIKey: PZXDCKYIXJCIRS-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-cyclohexaneamido-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-cyclohexaneamido-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-4-[(cyclohexylcarbonyl)amino]-1-(4-methoxybenzyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.358677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.303518
• LogD (pH = 7.4): 2.6689975
• Log P: 2.6763718
• Molar Refractivity: 102.8253 cm^3
• Polarizability: 40.67298 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.19
• LOG S: -3.34
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5