N-(cyclopropylmethyl)-2-(2-hydroxypropanoyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 678187
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: S(=O)(=O)(N(CC1CC1)CCC)c1cc2c(CN(C(=O)C(O)C)CC2)cc1
• Canonical SMILES: CCCN(S(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)C(O)C)CC1CC1
• InChI: InChI=1S/C19H28N2O4S/c1-3-9-21(12-15-4-5-15)26(24,25)18-7-6-17-13-20(19(23)14(2)22)10-8-16(17)11-18/h6-7,11,14-15,22H,3-5,8-10,12-13H2,1-2H3
• InChIKey: WUTGUBSFECMTGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-2-(2-hydroxypropanoyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-2-(2-hydroxypropanoyl)-N-propyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-(cyclopropylmethyl)-2-lactoyl-N-propyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.473533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6462321
• LogD (pH = 7.4): 1.6462318
• Log P: 1.6462321
• Molar Refractivity: 101.5435 cm^3
• Polarizability: 39.930817 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -3.95
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6