ethyl 4-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 850317
• Molecular Formular: C16H25N3O4
• Molecular Mass: 323.3874
• Monoisotopic Mass: 323.1845063
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N[C@@H]1C[C@H](N(C1)C)CO)C
• InChI: InChI=1S/C16H25N3O4/c1-5-23-16(22)14-9(2)13(10(3)17-14)15(21)18-11-6-12(8-20)19(4)7-11/h11-12,17,20H,5-8H2,1-4H3,(H,18,21)/t11-,12+/m1/s1
• InChIKey: WIGGKOSSMCSMKI-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 4-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
• Synonyms: ethyl 4-({[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.220205
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8485638
• LogD (pH = 7.4): -0.11138948
• Log P: 0.45722649
• Molar Refractivity: 88.1824 cm^3
• Polarizability: 33.189907 Å^3
• Polar Surface Area: 94.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.64
• LOG S: -2.1
• Polar Surface Area: 94.66 Å^2
• Rotatable Bonds: 6