2-({[(3R,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase ID: 356056
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C19H28N2O3/c1-20(7-8-22)10-17-11-21(12-18(17)13-23)19(24)16-6-5-14-3-2-4-15(14)9-16/h5-6,9,17-18,22-23H,2-4,7-8,10-13H2,1H3/t17-,18-/m1/s1
• InChIKey: HUSLEHSXAKZEMF-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3R,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[(3R,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• Synonyms: 2-[{[(3R*,4R*)-1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.195634
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.556487
• LogD (pH = 7.4): -0.9618118
• Log P: 0.64306766
• Molar Refractivity: 95.9741 cm^3
• Polarizability: 36.41302 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.13
• LOG S: -3.04
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6