3-[8-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]phenol

• ChemBase ID: 480593
• Molecular Formular: C20H22N2O4S
• Molecular Mass: 386.46468
• Monoisotopic Mass: 386.13002819
• SMILES: S(=O)(=O)(c1c2CN(C(=O)c3cc(O)ccc3)CCc2ccc1)N1CCCC1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCc2c(C1)c(ccc2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C20H22N2O4S/c23-17-7-3-6-16(13-17)20(24)21-12-9-15-5-4-8-19(18(15)14-21)27(25,26)22-10-1-2-11-22/h3-8,13,23H,1-2,9-12,14H2
• InChIKey: MKRNRVNPQLZPAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[8-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]phenol
• IUPAC Traditional name: 3-[8-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenol
• Synonyms: 3-{[8-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.817225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1910071
• LogD (pH = 7.4): 2.1750152
• Log P: 2.1912148
• Molar Refractivity: 104.3252 cm^3
• Polarizability: 40.0799 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -2.75
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2