2-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 511652
• Molecular Formular: C20H24N2O3S
• Molecular Mass: 372.48116
• Monoisotopic Mass: 372.15076364
• SMILES: S(=O)(=O)(N1C(c2cc(OC)ccc2)CCC1)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cccc(c1)C1CCCN1S(=O)(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H24N2O3S/c1-25-19-9-4-8-17(14-19)20-10-5-12-22(20)26(23,24)21-13-11-16-6-2-3-7-18(16)15-21/h2-4,6-9,14,20H,5,10-13,15H2,1H3
• InChIKey: OLGWRBDQVRLJFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[2-(3-methoxyphenyl)pyrrolidin-1-ylsulfonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7001283
• LogD (pH = 7.4): 2.7001283
• Log P: 2.7001283
• Molar Refractivity: 102.6376 cm^3
• Polarizability: 40.622765 Å^3
• Polar Surface Area: 49.85 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: 2.14
• LOG S: -3.74
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2