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

• ChemBase ID: 411263
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: S(=O)(=O)(N1C(c2ncccc2)CCC1)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=S(=O)(N1CCCC1c1ccccn1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O2S/c22-24(23,20-13-10-15-6-1-2-7-16(15)14-20)21-12-5-9-18(21)17-8-3-4-11-19-17/h1-4,6-8,11,18H,5,9-10,12-14H2
• InChIKey: VTGVKBOGVCACHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.860345
• LogD (pH = 7.4): 1.8736162
• Log P: 1.8737884
• Molar Refractivity: 93.5704 cm^3
• Polarizability: 37.20773 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.73
• LOG S: -1.03
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 1