2-(2,3-dihydro-1H-inden-1-yl)-N-[(1s,4s)-4-aminocyclohexyl]acetamide

• ChemBase ID: 709183
• Molecular Formular: C17H24N2O
• Molecular Mass: 272.38526
• Monoisotopic Mass: 272.1888634
• SMILES: C(=O)(CC1c2c(CC1)cccc2)N[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)NC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C17H24N2O/c18-14-7-9-15(10-8-14)19-17(20)11-13-6-5-12-3-1-2-4-16(12)13/h1-4,13-15H,5-11,18H2,(H,19,20)/t13?,14-,15+
• InChIKey: XMCFZQXXRBUDSD-GOOCMWNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(1s,4s)-4-aminocyclohexyl]acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(1s,4s)-4-aminocyclohexyl]acetamide
• Synonyms: N-(cis-4-aminocyclohexyl)-2-(2,3-dihydro-1H-inden-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.035622
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.90810996
• LogD (pH = 7.4): -0.4548409
• Log P: 2.114681
• Molar Refractivity: 80.8143 cm^3
• Polarizability: 31.793541 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.05
• LOG S: -2.94
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3