2-(cyclohex-3-ene-1-carbonyl)-8-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 562913
• Molecular Formular: C20H26N2O3S
• Molecular Mass: 374.49704
• Monoisotopic Mass: 374.1664137
• SMILES: S(=O)(=O)(c1c2CN(C(=O)C3CC=CCC3)CCc2ccc1)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(ccc2)S(=O)(=O)N1CCCC1)C1CCC=CC1
• InChI: InChI=1S/C20H26N2O3S/c23-20(17-7-2-1-3-8-17)21-14-11-16-9-6-10-19(18(16)15-21)26(24,25)22-12-4-5-13-22/h1-2,6,9-10,17H,3-5,7-8,11-15H2
• InChIKey: AAFYSLNZINLVIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohex-3-ene-1-carbonyl)-8-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(cyclohex-3-ene-1-carbonyl)-8-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-(cyclohex-3-en-1-ylcarbonyl)-8-(pyrrolidin-1-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.392186
• LogD (pH = 7.4): 2.3921864
• Log P: 2.3921864
• Molar Refractivity: 103.9926 cm^3
• Polarizability: 40.161423 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -4.43
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2