5-chloro-2-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 568239
• Molecular Formular: C17H20ClN3S
• Molecular Mass: 333.8788
• Monoisotopic Mass: 333.10664634
• SMILES: c1(ncc(s1)CN1Cc2c(CC1)c(Cl)ccc2)N1CCCC1
• Canonical SMILES: Clc1cccc2c1CCN(C2)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C17H20ClN3S/c18-16-5-3-4-13-11-20(9-6-15(13)16)12-14-10-19-17(22-14)21-7-1-2-8-21/h3-5,10H,1-2,6-9,11-12H2
• InChIKey: ZVZKYKMNIQEIEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-chloro-2-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 5-chloro-2-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8761444
• LogD (pH = 7.4): 4.1573696
• Log P: 4.2723722
• Molar Refractivity: 93.7631 cm^3
• Polarizability: 35.41373 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.62
• LOG S: -2.86
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3