N-[(3S)-1-[2-(morpholine-4-carbonyl)pyridin-4-yl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 648747
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: C(=O)(c1cc(N2C[C@@H](NC(=O)C)CC2)ccn1)N1CCOCC1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)c1ccnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C16H22N4O3/c1-12(21)18-13-3-5-20(11-13)14-2-4-17-15(10-14)16(22)19-6-8-23-9-7-19/h2,4,10,13H,3,5-9,11H2,1H3,(H,18,21)/t13-/m0/s1
• InChIKey: GQKJFBYLZRJFFR-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-1-[2-(morpholine-4-carbonyl)pyridin-4-yl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S)-1-[2-(morpholine-4-carbonyl)pyridin-4-yl]pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S)-1-[2-(4-morpholinylcarbonyl)-4-pyridinyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.103298
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7570886
• LogD (pH = 7.4): -0.701733
• Log P: -0.7009758
• Molar Refractivity: 85.8642 cm^3
• Polarizability: 32.319164 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.18
• LOG S: -1.82
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3