5,5-dimethyl-1-{2-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase ID: 389362
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1C(c2nc3c([nH]2)cc(cc3)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C19H23N5O3/c1-11-6-7-12-13(9-11)21-16(20-12)14-5-4-8-23(14)15(25)10-24-18(27)22-17(26)19(24,2)3/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,20,21)(H,22,26,27)
• InChIKey: WXZWLRHDGAKWJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-1-{2-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5,5-dimethyl-1-{2-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 5,5-dimethyl-1-{2-[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-2-oxoethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.129778
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9461449
• LogD (pH = 7.4): 1.1051418
• Log P: 1.1084515
• Molar Refractivity: 98.0278 cm^3
• Polarizability: 38.84516 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -3.12
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3