2-ethoxy-1-(6-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase ID: 672217
• Molecular Formular: C19H28N2O5S
• Molecular Mass: 396.50102
• Monoisotopic Mass: 396.17189301
• SMILES: S(=O)(=O)(N1[C@@H](COC)CCC1)c1cc2c(CN(C(=O)COCC)CC2)cc1
• Canonical SMILES: COC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)COCC
• InChI: InChI=1S/C19H28N2O5S/c1-3-26-14-19(22)20-10-8-15-11-18(7-6-16(15)12-20)27(23,24)21-9-4-5-17(21)13-25-2/h6-7,11,17H,3-5,8-10,12-14H2,1-2H3/t17-/m1/s1
• InChIKey: CDRSTTMVXZUQFX-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-1-(6-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-ethoxy-1-{6-[(2R)-2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl}ethanone
• Synonyms: 2-(ethoxyacetyl)-6-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.777328
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.83608377
• LogD (pH = 7.4): 0.83608377
• Log P: 0.83608377
• Molar Refractivity: 103.5895 cm^3
• Polarizability: 40.722206 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.34
• LOG S: -3.23
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6