3-{2-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

• ChemBase ID: 436984
• Molecular Formular: C16H28N4O4
• Molecular Mass: 340.41792
• Monoisotopic Mass: 340.2110554
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CN1C(=O)NC(C1=O)(C)C)C
• InChI: InChI=1S/C16H28N4O4/c1-5-18(4)6-11-7-19(8-12(11)10-21)13(22)9-20-14(23)16(2,3)17-15(20)24/h11-12,21H,5-10H2,1-4H3,(H,17,24)/t11-,12-/m1/s1
• InChIKey: IKSKUABZQYYJHM-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• Synonyms: 3-{2-[(3R*,4R*)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)-1-pyrrolidinyl]-2-oxoethyl}-5,5-dimethyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.455985
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.075295
• LogD (pH = 7.4): -3.7741275
• Log P: -1.8305241
• Molar Refractivity: 89.4696 cm^3
• Polarizability: 34.5933 Å^3
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.11
• LOG S: -2.04
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 6