1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase ID: 857185
• Molecular Formular: C14H24N4O3
• Molecular Mass: 296.36536
• Monoisotopic Mass: 296.18484065
• SMILES: N1(C(=O)Cc2nonc2C)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1nonc1C)C
• InChI: InChI=1S/C14H24N4O3/c1-4-17(3)6-11-7-18(8-12(11)9-19)14(20)5-13-10(2)15-21-16-13/h11-12,19H,4-9H2,1-3H3/t11-,12-/m1/s1
• InChIKey: NHWTWPDFLQVCEX-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• Synonyms: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41734
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.6112127
• LogD (pH = 7.4): -3.3100061
• Log P: -1.2314768
• Molar Refractivity: 80.1907 cm^3
• Polarizability: 30.150124 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.08
• LOG S: -1.75
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6