methyl (2S,4S)-4-cyclohexaneamido-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase ID: 839300
• Molecular Formular: C23H34N2O4
• Molecular Mass: 402.52706
• Monoisotopic Mass: 402.25185758
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)C2CCCCC2)C1)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cc(C)c(cc1C)OC)NC(=O)C1CCCCC1
• InChI: InChI=1S/C23H34N2O4/c1-15-11-21(28-3)16(2)10-18(15)13-25-14-19(12-20(25)23(27)29-4)24-22(26)17-8-6-5-7-9-17/h10-11,17,19-20H,5-9,12-14H2,1-4H3,(H,24,26)/t19-,20-/m0/s1
• InChIKey: JXQINJLCUYMYQA-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-cyclohexaneamido-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-cyclohexaneamido-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-4-[(cyclohexylcarbonyl)amino]-1-(4-methoxy-2,5-dimethylbenzyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.485644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0876126
• LogD (pH = 7.4): 3.6864314
• Log P: 3.7032146
• Molar Refractivity: 112.9077 cm^3
• Polarizability: 44.199802 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: 4.14
• LOG S: -4.29
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5