2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-methoxypropyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 637487
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(Cc2c(C1)cccc2)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H30N2O3/c1-15-13-22(14-16(2)25-15)20(19(23)21-9-6-10-24-3)11-17-7-4-5-8-18(17)12-20/h4-5,7-8,15-16H,6,9-14H2,1-3H3,(H,21,23)/t15-,16+
• InChIKey: KWMBSFDQDKCNRT-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-methoxypropyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-methoxypropyl)-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-(3-methoxypropyl)-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.587019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7447098
• LogD (pH = 7.4): 1.9582223
• Log P: 2.053457
• Molar Refractivity: 98.9998 cm^3
• Polarizability: 38.76726 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.65
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6