N-[(1s,4s)-4-aminocyclohexyl]-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase ID: 490481
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: C(=O)(C1c2c(CC1)cccc2)N[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)NC(=O)C1CCc2c1cccc2
• InChI: InChI=1S/C16H22N2O/c17-12-6-8-13(9-7-12)18-16(19)15-10-5-11-3-1-2-4-14(11)15/h1-4,12-13,15H,5-10,17H2,(H,18,19)/t12-,13+,15?
• InChIKey: ZGAKGNLWMMEVPT-NNQSOWQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1s,4s)-4-aminocyclohexyl]-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC Traditional name: N-[(1s,4s)-4-aminocyclohexyl]-2,3-dihydro-1H-indene-1-carboxamide
• Synonyms: N-(cis-4-aminocyclohexyl)indane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.8176
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0967114
• LogD (pH = 7.4): -0.64344233
• Log P: 1.9260795
• Molar Refractivity: 76.2392 cm^3
• Polarizability: 30.024632 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.59
• LOG S: -2.44
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2