2-[5-(1-methylpyrrolidin-2-yl)thiophene-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 462117
• Molecular Formular: C19H22N2OS
• Molecular Mass: 326.45578
• Monoisotopic Mass: 326.14528433
• SMILES: c1(sc(cc1)C1N(CCC1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN1CCCC1c1ccc(s1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2OS/c1-20-11-4-7-16(20)17-8-9-18(23-17)19(22)21-12-10-14-5-2-3-6-15(14)13-21/h2-3,5-6,8-9,16H,4,7,10-13H2,1H3
• InChIKey: KHCKBYRTWIINSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1-methylpyrrolidin-2-yl)thiophene-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[5-(1-methylpyrrolidin-2-yl)thiophene-2-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[5-(1-methyl-2-pyrrolidinyl)-2-thienyl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9739621
• LogD (pH = 7.4): 2.7427802
• Log P: 3.487882
• Molar Refractivity: 95.2799 cm^3
• Polarizability: 36.21589 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.1
• LOG S: -4.22
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2