N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide

• ChemBase ID: 746761
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N[C@@H]2[C@H](c3c(C2)cccc3)N)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C19H18N4O3/c20-17-14-4-2-1-3-12(14)9-15(17)21-18(25)11-5-7-13(8-6-11)23-10-16(24)22-19(23)26/h1-8,15,17H,9-10,20H2,(H,21,25)(H,22,24,26)/t15-,17-/m0/s1
• InChIKey: OYEBCHAHDKPOFH-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-4-(2,4-dioxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.227258
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2231183
• LogD (pH = 7.4): -0.74800956
• Log P: 0.14574571
• Molar Refractivity: 94.9079 cm^3
• Polarizability: 36.287815 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.31
• LOG S: -3.33
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 3