(2S,4R)-N-(3-chloro-4-propoxyphenyl)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 794814
• Molecular Formular: C17H26ClN3O3
• Molecular Mass: 355.85964
• Monoisotopic Mass: 355.16626939
• SMILES: N1(C(=O)Nc2cc(c(cc2)OCCC)Cl)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: CCCOc1ccc(cc1Cl)NC(=O)N1C[C@@H](C[C@H]1CO)N(C)C
• InChI: InChI=1S/C17H26ClN3O3/c1-4-7-24-16-6-5-12(8-15(16)18)19-17(23)21-10-13(20(2)3)9-14(21)11-22/h5-6,8,13-14,22H,4,7,9-11H2,1-3H3,(H,19,23)/t13-,14+/m1/s1
• InChIKey: UPDBQJXQARXPHJ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-(3-chloro-4-propoxyphenyl)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S,4R)-N-(3-chloro-4-propoxyphenyl)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (2S,4R)-N-(3-chloro-4-propoxyphenyl)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.620629
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8865768
• LogD (pH = 7.4): 0.8650431
• Log P: 1.9869779
• Molar Refractivity: 96.4799 cm^3
• Polarizability: 36.929226 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.57
• LOG S: -3.13
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 6