N-cyclobutyl-2-(2-hydroxypropanoyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 421422
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C(O)C)CCc2cc1)NC1CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)NC1CCC1)C(O)C
• InChI: InChI=1S/C16H22N2O4S/c1-11(19)16(20)18-8-7-12-5-6-15(9-13(12)10-18)23(21,22)17-14-3-2-4-14/h5-6,9,11,14,17,19H,2-4,7-8,10H2,1H3
• InChIKey: BVJGJXRUMAXBHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclobutyl-2-(2-hydroxypropanoyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: N-cyclobutyl-2-(2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: N-cyclobutyl-2-lactoyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1049185
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6727721
• LogD (pH = 7.4): 0.67202336
• Log P: 0.67278165
• Molar Refractivity: 87.2444 cm^3
• Polarizability: 34.429306 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.91
• LOG S: -2.44
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3