1,3-dimethyl 5-{[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino}benzene-1,3-dicarboxylate

• ChemBase ID: 655226
• Molecular Formular: C16H20N2O6
• Molecular Mass: 336.3398
• Monoisotopic Mass: 336.13213637
• SMILES: C(=O)(N1[C@H](CO)CCC1)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)Nc1cc(cc(c1)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C16H20N2O6/c1-23-14(20)10-6-11(15(21)24-2)8-12(7-10)17-16(22)18-5-3-4-13(18)9-19/h6-8,13,19H,3-5,9H2,1-2H3,(H,17,22)/t13-/m0/s1
• InChIKey: ZXWKLIGAJPLMRF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 5-{[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino}benzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonylamino]benzene-1,3-dicarboxylate
• Synonyms: dimethyl 5-({[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}amino)isophthalate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.638259
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1071792
• LogD (pH = 7.4): 1.1071769
• Log P: 1.1071793
• Molar Refractivity: 86.9452 cm^3
• Polarizability: 32.564175 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.24
• LOG S: -2.71
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 6