2-[methyl(2-phenylethyl)amino]-N-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 425849
• Molecular Formular: C25H32N2O2
• Molecular Mass: 392.53378
• Monoisotopic Mass: 392.24637827
• SMILES: C1(C(=O)N[C@@H]2CC[C@H](CC2)O)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H32N2O2/c1-27(16-15-19-7-3-2-4-8-19)25(17-20-9-5-6-10-21(20)18-25)24(29)26-22-11-13-23(28)14-12-22/h2-10,22-23,28H,11-18H2,1H3,(H,26,29)/t22-,23-
• InChIKey: KHBPPSYBMYCZPJ-YHBQERECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(2-phenylethyl)amino]-N-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-[methyl(2-phenylethyl)amino]-N-[(1r,4r)-4-hydroxycyclohexyl]-1,3-dihydroindene-2-carboxamide
• Synonyms: N-(trans-4-hydroxycyclohexyl)-2-[methyl(2-phenylethyl)amino]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0826645
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.056204
• LogD (pH = 7.4): 2.8207526
• Log P: 3.8515096
• Molar Refractivity: 117.2301 cm^3
• Polarizability: 45.698463 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.12
• LOG S: -3.85
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6