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

• ChemBase ID: 631961
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H33N3O2/c26-17-21-15-25(14-20(21)13-23-9-4-1-5-10-23)22(27)16-24-11-8-18-6-2-3-7-19(18)12-24/h2-3,6-7,20-21,26H,1,4-5,8-17H2/t20-,21-/m1/s1
• InChIKey: GFYIVJBZKZKERF-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
• Synonyms: [(3R*,4R*)-1-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.061503
• LogD (pH = 7.4): -1.155523
• Log P: 0.9775359
• Molar Refractivity: 109.6233 cm^3
• Polarizability: 42.40866 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -3.69
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5