3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase ID: 727794
• Molecular Formular: C16H25N3O5
• Molecular Mass: 339.3868
• Monoisotopic Mass: 339.17942092
• SMILES: N1(C(=O)CCc2cc(no2)O)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C16H25N3O5/c20-11-13-10-19(9-12(13)8-18-3-5-23-6-4-18)16(22)2-1-14-7-15(21)17-24-14/h7,12-13,20H,1-6,8-11H2,(H,17,21)/t12-,13-/m1/s1
• InChIKey: XWTQFAKUDIGCGN-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
• Synonyms: 5-{3-[(3R*,4R*)-3-(hydroxymethyl)-4-(4-morpholinylmethyl)-1-pyrrolidinyl]-3-oxopropyl}-3-isoxazolol

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.9417286
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5248399
• LogD (pH = 7.4): -2.3243365
• Log P: -2.1698127
• Molar Refractivity: 88.2954 cm^3
• Polarizability: 33.557175 Å^3
• Polar Surface Area: 99.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.5
• LOG S: -1.7
• Polar Surface Area: 99.27 Å^2
• Rotatable Bonds: 6