2-cyclopropanecarbonyl-8-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 754510
• Molecular Formular: C17H22N2O4S
• Molecular Mass: 350.43258
• Monoisotopic Mass: 350.13002819
• SMILES: S(=O)(=O)(c1c2CN(C(=O)C3CC3)CCc2ccc1)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(ccc2)S(=O)(=O)N1CCOCC1)C1CC1
• InChI: InChI=1S/C17H22N2O4S/c20-17(14-4-5-14)18-7-6-13-2-1-3-16(15(13)12-18)24(21,22)19-8-10-23-11-9-19/h1-3,14H,4-12H2
• InChIKey: NLLMSPQDUWRLLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanecarbonyl-8-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-cyclopropanecarbonyl-8-(morpholine-4-sulfonyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-(cyclopropylcarbonyl)-8-(morpholin-4-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.796104
• LogD (pH = 7.4): 0.7961041
• Log P: 0.7961041
• Molar Refractivity: 90.6065 cm^3
• Polarizability: 35.615547 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.83
• LOG S: -2.46
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2