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

• ChemBase ID: 603276
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: S(=O)(=O)(N1[C@@H](COC)CCC1)c1cc2c(CN(C(=O)CCC)CC2)cc1
• Canonical SMILES: COC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)CCC
• InChI: InChI=1S/C19H28N2O4S/c1-3-5-19(22)20-11-9-15-12-18(8-7-16(15)13-20)26(23,24)21-10-4-6-17(21)14-25-2/h7-8,12,17H,3-6,9-11,13-14H2,1-2H3/t17-/m1/s1
• InChIKey: OTZBIQAPUNYDQP-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7985018
• LogD (pH = 7.4): 1.7985018
• Log P: 1.7985018
• Molar Refractivity: 101.6154 cm^3
• Polarizability: 40.001595 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.98
• LOG S: -3.67
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5