3-(2,3-dihydro-1H-inden-4-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-4-ylmethyl)urea

• ChemBase ID: 532209
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: C(=O)(N(C[C@H]1NC(=O)CC1)Cc1ccncc1)Nc1c2c(CCC2)ccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)Nc1cccc2c1CCC2)Cc1ccncc1
• InChI: InChI=1S/C21H24N4O2/c26-20-8-7-17(23-20)14-25(13-15-9-11-22-12-10-15)21(27)24-19-6-2-4-16-3-1-5-18(16)19/h2,4,6,9-12,17H,1,3,5,7-8,13-14H2,(H,23,26)(H,24,27)/t17-/m0/s1
• InChIKey: PROPSBCJWACDBB-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-4-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-4-ylmethyl)urea
• IUPAC Traditional name: 3-(2,3-dihydro-1H-inden-4-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-4-ylmethyl)urea
• Synonyms: N'-(2,3-dihydro-1H-inden-4-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.391703
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.038291
• LogD (pH = 7.4): 2.146262
• Log P: 2.1478817
• Molar Refractivity: 104.6871 cm^3
• Polarizability: 39.365276 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.64
• LOG S: -1.1
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5