3-{2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase ID: 686512
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C18H24N4O4/c1-20(2)15-10-21(17(24)11-22-16(23)8-19-18(22)25)9-14(15)12-4-6-13(26-3)7-5-12/h4-7,14-15H,8-11H2,1-3H3,(H,19,25)/t14-,15+/m0/s1
• InChIKey: ZCDCTECBPNCUNK-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 3-{2-[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1758
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5636454
• LogD (pH = 7.4): -1.8129212
• Log P: -0.68584895
• Molar Refractivity: 95.2033 cm^3
• Polarizability: 36.847416 Å^3
• Polar Surface Area: 82.19 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: -0.32
• LOG S: -2.87
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5