(3R,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-3,4-dimethylpyrrolidin-3-ol

• ChemBase ID: 477800
• Molecular Formular: C16H21NO2
• Molecular Mass: 259.34344
• Monoisotopic Mass: 259.15722892
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C16H21NO2/c1-11-9-17(10-16(11,2)19)15(18)14-7-6-12-4-3-5-13(12)8-14/h6-8,11,19H,3-5,9-10H2,1-2H3/t11-,16+/m1/s1
• InChIKey: QQOCVAFQRARLBQ-BZNIZROVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-3,4-dimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-3,4-dimethylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-3,4-dimethyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.368808
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2969236
• LogD (pH = 7.4): 2.2969239
• Log P: 2.2969239
• Molar Refractivity: 75.7245 cm^3
• Polarizability: 28.737307 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.46
• LOG S: -2.34
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1