(2S,4R)-4-(dimethylamino)-N-(2-ethoxyphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 746533
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: N1(C(=O)Nc2c(OCC)cccc2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: CCOc1ccccc1NC(=O)N1C[C@@H](C[C@H]1CO)N(C)C
• InChI: InChI=1S/C16H25N3O3/c1-4-22-15-8-6-5-7-14(15)17-16(21)19-10-12(18(2)3)9-13(19)11-20/h5-8,12-13,20H,4,9-11H2,1-3H3,(H,17,21)/t12-,13+/m1/s1
• InChIKey: IAQRDILBZPOYMA-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(dimethylamino)-N-(2-ethoxyphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(dimethylamino)-N-(2-ethoxyphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (2S,4R)-4-(dimethylamino)-N-(2-ethoxyphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.846376
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0131412
• LogD (pH = 7.4): -0.26153535
• Log P: 0.8604109
• Molar Refractivity: 87.1511 cm^3
• Polarizability: 33.178104 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -2.59
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 5