methyl (2S,4R)-4-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 779100
• Molecular Formular: C18H22N4O5
• Molecular Mass: 374.39108
• Monoisotopic Mass: 374.15901982
• SMILES: C1(=O)N(c2c(C(=O)N[C@@H]3C[C@H](N(C3)C)C(=O)OC)cccc2)CCC(=O)N1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C18H22N4O5/c1-21-10-11(9-14(21)17(25)27-2)19-16(24)12-5-3-4-6-13(12)22-8-7-15(23)20-18(22)26/h3-6,11,14H,7-10H2,1-2H3,(H,19,24)(H,20,23,26)/t11-,14+/m1/s1
• InChIKey: SOZCVAZZWKFKOH-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-[2-(2,4-dioxo-1,3-diazinan-1-yl)benzamido]-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-4-{[2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)benzoyl]amino}-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.123816
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.89806235
• LogD (pH = 7.4): -0.4642686
• Log P: -0.45457682
• Molar Refractivity: 95.5796 cm^3
• Polarizability: 36.765873 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.11
• LOG S: -3.34
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 5