N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 409599
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: [C@H]1(NC(=O)c2ccc(cc2)CCC(O)(C)C)[C@@H](Cc2c1cccc2)N(C)C
• Canonical SMILES: CN([C@@H]1Cc2c([C@H]1NC(=O)c1ccc(cc1)CCC(O)(C)C)cccc2)C
• InChI: InChI=1S/C23H30N2O2/c1-23(2,27)14-13-16-9-11-17(12-10-16)22(26)24-21-19-8-6-5-7-18(19)15-20(21)25(3)4/h5-12,20-21,27H,13-15H2,1-4H3,(H,24,26)/t20-,21-/m1/s1
• InChIKey: ASHIFANGCZHSOL-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-4-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-4-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.109157
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.88622224
• LogD (pH = 7.4): 2.6573908
• Log P: 3.6131341
• Molar Refractivity: 110.5437 cm^3
• Polarizability: 42.51688 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