1-{2-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase ID: 524073
• Molecular Formular: C17H29N3O4
• Molecular Mass: 339.42986
• Monoisotopic Mass: 339.21580642
• SMILES: N1(C(=O)CN2C(=O)CCC2)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C17H29N3O4/c21-13-15-8-14(9-18-4-6-24-7-5-18)10-20(11-15)17(23)12-19-3-1-2-16(19)22/h14-15,21H,1-13H2/t14-,15-/m1/s1
• InChIKey: FPUBSTJIYKYSLJ-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• Synonyms: 1-{2-[(3R*,5R*)-3-(hydroxymethyl)-5-(4-morpholinylmethyl)-1-piperidinyl]-2-oxoethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430036
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7325888
• LogD (pH = 7.4): -2.2006733
• Log P: -1.9572263
• Molar Refractivity: 90.4011 cm^3
• Polarizability: 35.16452 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.79
• LOG S: -1.46
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 5