S-[2-(2-cyclopropylacetyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-hydroxybutane-1-sulfonamido

• ChemBase ID: 516797
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)CC3CC3)CCc2cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)CC1CC1)O
• InChI: InChI=1S/C18H26N2O4S/c1-13(21)6-8-19-25(23,24)17-5-4-15-7-9-20(12-16(15)11-17)18(22)10-14-2-3-14/h4-5,11,13-14,19,21H,2-3,6-10,12H2,1H3
• InChIKey: QJFNWPXUOBDBQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-[2-(2-cyclopropylacetyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-hydroxybutane-1-sulfonamido
• IUPAC Traditional name: S-[2-(2-cyclopropylacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-hydroxybutane-1-sulfonamido
• Synonyms: 2-(cyclopropylacetyl)-N-(3-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.115105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.76595324
• LogD (pH = 7.4): 0.765222
• Log P: 0.7659627
• Molar Refractivity: 96.7869 cm^3
• Polarizability: 38.096054 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -2.9
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6