N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 680186
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: [C@H]1(NC(=O)c2cc(CCC(O)(C)C)ccc2)[C@@H](Cc2c1cccc2)N(C)C
• Canonical SMILES: CN([C@@H]1Cc2c([C@H]1NC(=O)c1cccc(c1)CCC(O)(C)C)cccc2)C
• InChI: InChI=1S/C23H30N2O2/c1-23(2,27)13-12-16-8-7-10-18(14-16)22(26)24-21-19-11-6-5-9-17(19)15-20(21)25(3)4/h5-11,14,20-21,27H,12-13,15H2,1-4H3,(H,24,26)/t20-,21-/m1/s1
• InChIKey: NXNQKKGKDCYIEF-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.106169
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8862223
• LogD (pH = 7.4): 2.6573908
• Log P: 3.6131341
• Molar Refractivity: 110.5437 cm^3
• Polarizability: 42.51692 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: 2.96
• LOG S: -4.4
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6