6-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-2-[(2R)-oxolane-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 759026
• Molecular Formular: C20H28N2O5S
• Molecular Mass: 408.51172
• Monoisotopic Mass: 408.17189301
• SMILES: S(=O)(=O)(N1[C@@H](COC)CCC1)c1cc2c(CN(C(=O)[C@@H]3OCCC3)CC2)cc1
• Canonical SMILES: COC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)[C@H]1CCCO1
• InChI: InChI=1S/C20H28N2O5S/c1-26-14-17-4-2-9-22(17)28(24,25)18-7-6-16-13-21(10-8-15(16)12-18)20(23)19-5-3-11-27-19/h6-7,12,17,19H,2-5,8-11,13-14H2,1H3/t17-,19-/m1/s1
• InChIKey: HGBIYUFUCFJYFT-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-2-[(2R)-oxolane-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6-[(2R)-2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 6-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-2-[(2R)-tetrahydrofuran-2-ylcarbonyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.905998
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0970296
• LogD (pH = 7.4): 1.0970296
• Log P: 1.0970296
• Molar Refractivity: 106.1272 cm^3
• Polarizability: 41.83822 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.65
• LOG S: -2.73
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4