1-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}-3-ethylurea

• ChemBase ID: 823943
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CNC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)NCC1CCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H25N3O/c1-2-18-17(21)19-11-13-7-8-20(12-13)16-9-14-5-3-4-6-15(14)10-16/h3-6,13,16H,2,7-12H2,1H3,(H2,18,19,21)
• InChIKey: NCKSJFCKOOQPLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}-3-ethylurea
• IUPAC Traditional name: 1-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}-3-ethylurea
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}-N'-ethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.376003
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7729334
• LogD (pH = 7.4): -0.57610977
• Log P: 1.637511
• Molar Refractivity: 85.6013 cm^3
• Polarizability: 32.843475 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.22
• LOG S: -3.19
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4