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

• ChemBase ID: 440535
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)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)c(C)c([nH]2)C)CC
• InChI: InChI=1S/C21H31N3O3/c1-4-23(7-8-25)10-17-11-24(12-18(17)13-26)21(27)16-5-6-20-19(9-16)14(2)15(3)22-20/h5-6,9,17-18,22,25-26H,4,7-8,10-13H2,1-3H3/t17-,18-/m1/s1
• InChIKey: ZOLWCKGVVKHSHJ-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3R,4R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({[(3R,4R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethanol
• Synonyms: 2-[{[(3R*,4R*)-1-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.19035
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5125673
• LogD (pH = 7.4): -1.0679545
• Log P: 0.80393475
• Molar Refractivity: 109.1189 cm^3
• Polarizability: 42.34126 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: 0.38
• LOG S: -2.25
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7