7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-2-(pyridine-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 576509
• Molecular Formular: C21H25N3O4S
• Molecular Mass: 415.5059
• Monoisotopic Mass: 415.1565773
• SMILES: S(=O)(=O)(N1C(COC)CCC1)c1cc2CN(C(=O)c3ccncc3)CCc2cc1
• Canonical SMILES: COCC1CCCN1S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C21H25N3O4S/c1-28-15-19-3-2-11-24(19)29(26,27)20-5-4-16-8-12-23(14-18(16)13-20)21(25)17-6-9-22-10-7-17/h4-7,9-10,13,19H,2-3,8,11-12,14-15H2,1H3
• InChIKey: QIMRKARPIDVOSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-2-(pyridine-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 7-[2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-isonicotinoyl-7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2870919
• LogD (pH = 7.4): 1.2898638
• Log P: 1.2898993
• Molar Refractivity: 110.9011 cm^3
• Polarizability: 42.96315 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.36
• LOG S: -2.54
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 4