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

• ChemBase ID: 831460
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(=O)c2cc3n(ccc3cc2)C)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)n(C)cc2)C
• InChI: InChI=1S/C19H27N3O3/c1-20(7-8-23)10-16-11-22(12-17(16)13-24)19(25)15-4-3-14-5-6-21(2)18(14)9-15/h3-6,9,16-17,23-24H,7-8,10-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: CEPGVYVDYXQITJ-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.195634
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2417345
• LogD (pH = 7.4): -1.6470592
• Log P: -0.042179838
• Molar Refractivity: 99.0761 cm^3
• Polarizability: 38.735165 Å^3
• Polar Surface Area: 68.94 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: -0.67
• LOG S: -2.46
• Polar Surface Area: 68.94 Å^2
• Rotatable Bonds: 6