1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 780533
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H31N3O2/c1-16-20(19-7-3-4-8-21(19)23-16)11-22(27)25-13-17(18(14-25)15-26)12-24-9-5-2-6-10-24/h3-4,7-8,17-18,23,26H,2,5-6,9-15H2,1H3/t17-,18-/m1/s1
• InChIKey: LUIFVMLAQKWZPE-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
• Synonyms: [(3R*,4R*)-1-[(2-methyl-1H-indol-3-yl)acetyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.359352
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8784741
• LogD (pH = 7.4): -0.46457353
• Log P: 1.4543389
• Molar Refractivity: 109.2302 cm^3
• Polarizability: 43.143948 Å^3
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.04
• LOG S: -3.64
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 5