2-{3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy}acetamide

• ChemBase ID: 584619
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C17H25N3O4/c1-19(2)7-13-8-20(9-14(13)10-21)17(23)12-4-3-5-15(6-12)24-11-16(18)22/h3-6,13-14,21H,7-11H2,1-2H3,(H2,18,22)/t13-,14-/m1/s1
• InChIKey: KYUUYSAMUMVOMS-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy}acetamide
• IUPAC Traditional name: 2-{3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy}acetamide
• Synonyms: 2-(3-{[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.937385
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.4545894
• LogD (pH = 7.4): -2.9718502
• Log P: -1.1611464
• Molar Refractivity: 91.1706 cm^3
• Polarizability: 34.91164 Å^3
• Polar Surface Area: 96.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.42
• LOG S: -1.74
• Polar Surface Area: 96.1 Å^2
• Rotatable Bonds: 7