2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(1H-indole-6-carbonyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol

• ChemBase ID: 624760
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(c1)[nH]cc2)CC
• InChI: InChI=1S/C19H27N3O3/c1-2-21(7-8-23)10-16-11-22(12-17(16)13-24)19(25)15-4-3-14-5-6-20-18(14)9-15/h3-6,9,16-17,20,23-24H,2,7-8,10-13H2,1H3/t16-,17-/m1/s1
• InChIKey: PXPASAWEHMVMNQ-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(1H-indole-6-carbonyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol
• IUPAC Traditional name: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(1H-indole-6-carbonyl)pyrrolidin-3-yl]methyl})amino]ethanol
• Synonyms: 2-(ethyl{[(3R*,4R*)-4-(hydroxymethyl)-1-(1H-indol-6-ylcarbonyl)pyrrolidin-3-yl]methyl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.819468
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.22555
• LogD (pH = 7.4): -1.7809373
• Log P: 0.09095205
• Molar Refractivity: 98.928 cm^3
• Polarizability: 38.816425 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.54
• LOG S: -2.57
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7