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

• ChemBase ID: 428130
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(Cc2c(C1)cccc2)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H30N2O2/c1-4-5-10-21-19(23)20(22-13-15(2)24-16(3)14-22)11-17-8-6-7-9-18(17)12-20/h6-9,15-16H,4-5,10-14H2,1-3H3,(H,21,23)/t15-,16+
• InChIKey: XFFWVDGJZUSQGZ-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.708072
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.055624
• LogD (pH = 7.4): 3.269137
• Log P: 3.3643718
• Molar Refractivity: 96.9645 cm^3
• Polarizability: 38.07992 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.51
• LOG S: -4.61
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5